N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide

C33H27F6N3O3 — CID 143002051

IUPACN-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)/N=C(\C)N
InChIInChI=1S/C33H27F6N3O3/c1-19(40)41-31(44)28(14-20-8-10-22(11-9-20)21-6-4-3-5-7-21)42-30(43)27-17-23(12-13-29(27)45-2)24-15-25(32(34,35)36)18-26(16-24)33(37,38)39/h3-13,15-18,28H,14H2,1-2H3,(H,42,43)(H2,40,41,44)
InChIKeyWFADJIMVEBYFDX-UHFFFAOYSA-N
MW627.59 g/mol
LogP7.31
Rot. Bonds8

About N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide

N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide (PubChem CID 143002051) has the molecular formula C33H27F6N3O3 and a molecular weight of 627.59 g/mol. Its IUPAC name is N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide
PubChem CID143002051
Molecular FormulaC33H27F6N3O3
Molecular Weight627.59 g/mol
Exact Mass627.20
IUPAC NameN-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)/N=C(\C)N
InChIInChI=1S/C33H27F6N3O3/c1-19(40)41-31(44)28(14-20-8-10-22(11-9-20)21-6-4-3-5-7-21)42-30(43)27-17-23(12-13-29(27)45-2)24-15-25(32(34,35)36)18-26(16-24)33(37,38)39/h3-13,15-18,28H,14H2,1-2H3,(H,42,43)(H2,40,41,44)
InChIKeyWFADJIMVEBYFDX-UHFFFAOYSA-N
XLogP7.31
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
methyl (2S)-2-[[2-hydroxy-5-[[2-[3-[4-(trifluoromethyl)phenyl]phenyl]acetyl]amino]benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 59852556
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
ethyl 5-[4-(3-chloro-4-fluorophenyl)phenyl]-4-[[2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]pent-2-enoate
CID 69206359
2-[[2-[benzoyl(2-methylpropyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 90690590
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
N-cyclopropyl-2-methoxy-5-phenylbenzamide
CID 110406431

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide?
The IUPAC name of N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide (CID 143002051) is N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide?
The canonical SMILES for N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide is COc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)/N=C(\C)N.
What is the InChIKey of N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide?
The InChIKey is WFADJIMVEBYFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F6N3O3/c1-19(40)41-31(44)28(14-20-8-10-22(11-9-20)21-6-4-3-5-7-21)42-30(43)27-17-23(12-13-29(27)45-2)24-15-25(32(34,35)36)18-26(16-24)33(37,38)39/h3-13,15-18,28H,14H2,1-2H3,(H,42,43)(H2,40,41,44).
What are the key properties of N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide?
N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide has a molecular weight of 627.59 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-aminoethylideneamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-methoxybenzamide is sourced from PubChem (CID 143002051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).