1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C25H26F3NO3 — CID 57344330

IUPAC1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cccc(CC2(C(=O)O)CC2)c1)[C@H](c1ccc(C(F)(F)F)cc1)C1CCCC1
InChIInChI=1S/C25H26F3NO3/c26-25(27,28)19-10-8-18(9-11-19)21(17-5-1-2-6-17)22(30)29-20-7-3-4-16(14-20)15-24(12-13-24)23(31)32/h3-4,7-11,14,17,21H,1-2,5-6,12-13,15H2,(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyMCZGYRYQEJBFGN-NRFANRHFSA-N
MW445.48 g/mol
LogP6.03
Rot. Bonds7

About 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 57344330) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID57344330
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cccc(CC2(C(=O)O)CC2)c1)[C@H](c1ccc(C(F)(F)F)cc1)C1CCCC1
InChIInChI=1S/C25H26F3NO3/c26-25(27,28)19-10-8-18(9-11-19)21(17-5-1-2-6-17)22(30)29-20-7-3-4-16(14-20)15-24(12-13-24)23(31)32/h3-4,7-11,14,17,21H,1-2,5-6,12-13,15H2,(H,29,30)(H,31,32)/t21-/m0/s1
InChIKeyMCZGYRYQEJBFGN-NRFANRHFSA-N
XLogP6.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118091125
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopentyl-2-phenylacetamide
CID 2796967
(2S)-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 118091164
tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 58136355
2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-[4-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetamide
CID 68751327
2-cyclopentyl-N,2-diphenylacetamide
CID 2794045
tert-butyl 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetyl]amino]phenyl]propanoate
CID 58136427
[3-[[2-(4-chlorophenyl)-2-cyclopentylacetyl]amino]phenyl]methyl cyclopropanecarboxylate
CID 174698422
1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 70143208
carbonic acid;2-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]phenyl]-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]acetamide
CID 68752735
2-cyclopentyl-N-(3,4-dimethylphenyl)-2-phenylacetamide
CID 4556080
carbonic acid;(2S)-2-(4-chloro-2-fluorophenyl)-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]acetamide
CID 118091048

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 57344330) is 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is O=C(Nc1cccc(CC2(C(=O)O)CC2)c1)[C@H](c1ccc(C(F)(F)F)cc1)C1CCCC1.
What is the InChIKey of 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MCZGYRYQEJBFGN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26F3NO3/c26-25(27,28)19-10-8-18(9-11-19)21(17-5-1-2-6-17)22(30)29-20-7-3-4-16(14-20)15-24(12-13-24)23(31)32/h3-4,7-11,14,17,21H,1-2,5-6,12-13,15H2,(H,29,30)(H,31,32)/t21-/m0/s1.
What are the key properties of 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 445.48 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2S)-2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57344330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).