2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

C92H91F9N12O9 — CID 159059622

IUPAC2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESCCN(CC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C36H37F3N4O4.C32H29F3N4O4.C24H25F3N4O/c1-6-43(7-2)28-14-15-30(42-33(45)24-11-9-12-26(19-24)34(46)47-35(3,4)5)29(21-28)31-20-25(16-17-40-31)32(44)41-22-23-10-8-13-27(18-23)36(37,38)39;1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35;1-3-31(4-2)19-8-9-21(28)20(14-19)22-13-17(10-11-29-22)23(32)30-15-16-6-5-7-18(12-16)24(25,26)27/h8-21H,6-7,22H2,1-5H3,(H,41,44)(H,42,45);5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43);5-14H,3-4,15,28H2,1-2H3,(H,30,32)
InChIKeyJYHIHKLOJYJLSJ-UHFFFAOYSA-N
MW1679.80 g/mol
LogP19.37
Rot. Bonds27

About 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid

2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (PubChem CID 159059622) has the molecular formula C92H91F9N12O9 and a molecular weight of 1679.80 g/mol. Its IUPAC name is 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
PubChem CID159059622
Molecular FormulaC92H91F9N12O9
Molecular Weight1679.80 g/mol
Exact Mass1678.69
IUPAC Name2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESCCN(CC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C36H37F3N4O4.C32H29F3N4O4.C24H25F3N4O/c1-6-43(7-2)28-14-15-30(42-33(45)24-11-9-12-26(19-24)34(46)47-35(3,4)5)29(21-28)31-20-25(16-17-40-31)32(44)41-22-23-10-8-13-27(18-23)36(37,38)39;1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35;1-3-31(4-2)19-8-9-21(28)20(14-19)22-13-17(10-11-29-22)23(32)30-15-16-6-5-7-18(12-16)24(25,26)27/h8-21H,6-7,22H2,1-5H3,(H,41,44)(H,42,45);5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43);5-14H,3-4,15,28H2,1-2H3,(H,30,32)
InChIKeyJYHIHKLOJYJLSJ-UHFFFAOYSA-N
XLogP19.37
TPSA283.51 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001679.80
LogP ≤ 519.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methoxymethyl]benzoic acid
CID 56966218
3-[[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]methylsulfanylmethyl]benzoic acid
CID 66586740
3-((2-(4-((3-(Trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzoic acid
CID 66586784
Methyl 3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzoate
CID 66586816
3-((4-(Diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzoic acid
CID 66586873
Tert-butyl 3-((4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl) pyridin-2-yl)phenyl)carbamoyl)benzoate
CID 66586978
3-[[Methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid
CID 66587941
4-[1-[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid
CID 66588099
1-(3-((4-(Piperidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzyl)-1H-indole-4-carboxylic acid
CID 66588121
2-(1-(3-(4-(Piperidin-1-yl)-2-(4-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-2-yl)phenylcarbamoyl)benzoyl)piperidin-4-yl)acetic acid
CID 69631191
4-[1-[4-[1-[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoyl]piperidin-4-yl]butanoic acid
CID 87061070
2-[5-(dipropylamino)-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 87061086

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (CID 159059622) is 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is CCN(CC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.CCN(CC)c1ccc(NC(=O)c2cccc(C(=O)OC(C)(C)C)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is JYHIHKLOJYJLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O4.C32H29F3N4O4.C24H25F3N4O/c1-6-43(7-2)28-14-15-30(42-33(45)24-11-9-12-26(19-24)34(46)47-35(3,4)5)29(21-28)31-20-25(16-17-40-31)32(44)41-22-23-10-8-13-27(18-23)36(37,38)39;1-3-39(4-2)25-11-12-27(38-30(41)21-8-6-9-23(16-21)31(42)43)26(18-25)28-17-22(13-14-36-28)29(40)37-19-20-7-5-10-24(15-20)32(33,34)35;1-3-31(4-2)19-8-9-21(28)20(14-19)22-13-17(10-11-29-22)23(32)30-15-16-6-5-7-18(12-16)24(25,26)27/h8-21H,6-7,22H2,1-5H3,(H,41,44)(H,42,45);5-18H,3-4,19H2,1-2H3,(H,37,40)(H,38,41)(H,42,43);5-14H,3-4,15,28H2,1-2H3,(H,30,32).
What are the key properties of 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 1679.80 g/mol, XLogP of 19.37, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(diethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide;tert-butyl 3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159059622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).