N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide

C21H17ClF6N4O2 — CID 155402609

IUPACN-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nc(-c2ccc(N(CCN)C(=O)c3ccc(C(F)(F)F)c(Cl)c3)cc2O)cc1C(F)(F)F
InChIInChI=1S/C21H17ClF6N4O2/c1-31-18(21(26,27)28)10-16(30-31)13-4-3-12(9-17(13)33)32(7-6-29)19(34)11-2-5-14(15(22)8-11)20(23,24)25/h2-5,8-10,33H,6-7,29H2,1H3
InChIKeyZKMCZOJAXSTGJS-UHFFFAOYSA-N
MW506.83 g/mol
LogP5.09
Rot. Bonds5

About N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide

N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 155402609) has the molecular formula C21H17ClF6N4O2 and a molecular weight of 506.83 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID155402609
Molecular FormulaC21H17ClF6N4O2
Molecular Weight506.83 g/mol
Exact Mass506.09
IUPAC NameN-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCn1nc(-c2ccc(N(CCN)C(=O)c3ccc(C(F)(F)F)c(Cl)c3)cc2O)cc1C(F)(F)F
InChIInChI=1S/C21H17ClF6N4O2/c1-31-18(21(26,27)28)10-16(30-31)13-4-3-12(9-17(13)33)32(7-6-29)19(34)11-2-5-14(15(22)8-11)20(23,24)25/h2-5,8-10,33H,6-7,29H2,1H3
InChIKeyZKMCZOJAXSTGJS-UHFFFAOYSA-N
XLogP5.09
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 58955928
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-phenyl-N-propylthiophene-2-carboxamide
CID 23627450
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl chloride
CID 22288389
(4-fluorophenyl)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
CID 58955847
N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 155402488
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate
CID 151942591
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-propylthiophene-2-carboxamide
CID 23628030
4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
CID 156803665
aziridin-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
CID 58955761
N-(cyclopropylmethyl)-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-propylthiophene-2-carboxamide;ethane
CID 143534142
3-(dimethylamino)-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]prop-2-en-1-one
CID 2820304
2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
CID 67554406

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 155402609) is N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide is Cn1nc(-c2ccc(N(CCN)C(=O)c3ccc(C(F)(F)F)c(Cl)c3)cc2O)cc1C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZKMCZOJAXSTGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF6N4O2/c1-31-18(21(26,27)28)10-16(30-31)13-4-3-12(9-17(13)33)32(7-6-29)19(34)11-2-5-14(15(22)8-11)20(23,24)25/h2-5,8-10,33H,6-7,29H2,1H3.
What are the key properties of N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 506.83 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-chloro-N-[3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155402609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).