4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid

C24H21Cl2F4N3O3 — CID 162602191

IUPAC4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
SMILESCCCn1nc(Cc2ccc(Cl)c(Cl)c2)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2F)c1C(F)(F)F
InChIInChI=1S/C24H21Cl2F4N3O3/c1-3-8-33-21(24(28,29)30)20(19(32-33)10-13-4-7-16(25)17(26)9-13)22(34)31-12(2)15-6-5-14(23(35)36)11-18(15)27/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,31,34)(H,35,36)/t12-/m0/s1
InChIKeyGNUCHYDLXZTWSX-LBPRGKRZSA-N
MW546.35 g/mol
LogP6.54
Rot. Bonds8

About 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid

4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid (PubChem CID 162602191) has the molecular formula C24H21Cl2F4N3O3 and a molecular weight of 546.35 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
PubChem CID162602191
Molecular FormulaC24H21Cl2F4N3O3
Molecular Weight546.35 g/mol
Exact Mass545.09
IUPAC Name4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
SMILESCCCn1nc(Cc2ccc(Cl)c(Cl)c2)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2F)c1C(F)(F)F
InChIInChI=1S/C24H21Cl2F4N3O3/c1-3-8-33-21(24(28,29)30)20(19(32-33)10-13-4-7-16(25)17(26)9-13)22(34)31-12(2)15-6-5-14(23(35)36)11-18(15)27/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,31,34)(H,35,36)/t12-/m0/s1
InChIKeyGNUCHYDLXZTWSX-LBPRGKRZSA-N
XLogP6.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.35
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid
CID 147464196
4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid
CID 147128874
4-(1-acetamidoethyl)-3-fluorobenzoic acid
CID 22120485
methyl 3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047331
4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030886
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 95286945
3-chloro-4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid;4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorobenzoic acid;2-[4-[1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid;sulfane
CID 159316015
3-bromo-4-chloro-N-[1-(2,4-difluorophenyl)ethyl]benzamide
CID 107999356
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
N-[1-(2,5-dichlorophenyl)ethyl]-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
CID 90008051
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-fluorobenzamide
CID 63188927

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid (CID 162602191) is 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid is CCCn1nc(Cc2ccc(Cl)c(Cl)c2)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2F)c1C(F)(F)F.
What is the InChIKey of 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid?
The InChIKey is GNUCHYDLXZTWSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H21Cl2F4N3O3/c1-3-8-33-21(24(28,29)30)20(19(32-33)10-13-4-7-16(25)17(26)9-13)22(34)31-12(2)15-6-5-14(23(35)36)11-18(15)27/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,31,34)(H,35,36)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid?
4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid has a molecular weight of 546.35 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid is sourced from PubChem (CID 162602191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).