1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

C30H40F4N4O3 — CID 58720024

IUPAC1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1nn(C)c(C(F)(F)F)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C30H40F4N4O3/c1-36-26(30(32,33)34)25(27(35-36)41-2)20-9-13-37(14-10-20)16-22-17-38(18-24(22)21-7-6-8-23(31)15-21)19-29(28(39)40)11-4-3-5-12-29/h6-8,15,20,22,24H,3-5,9-14,16-19H2,1-2H3,(H,39,40)/t22-,24+/m0/s1
InChIKeyBZKLJZPGLWFMLK-LADGPHEKSA-N
MW580.67 g/mol
LogP5.52
Rot. Bonds8

About 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58720024) has the molecular formula C30H40F4N4O3 and a molecular weight of 580.67 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID58720024
Molecular FormulaC30H40F4N4O3
Molecular Weight580.67 g/mol
Exact Mass580.30
IUPAC Name1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1nn(C)c(C(F)(F)F)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C30H40F4N4O3/c1-36-26(30(32,33)34)25(27(35-36)41-2)20-9-13-37(14-10-20)16-22-17-38(18-24(22)21-7-6-8-23(31)15-21)19-29(28(39)40)11-4-3-5-12-29/h6-8,15,20,22,24H,3-5,9-14,16-19H2,1-2H3,(H,39,40)/t22-,24+/m0/s1
InChIKeyBZKLJZPGLWFMLK-LADGPHEKSA-N
XLogP5.52
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(3S)-3-(3-fluorophenyl)-4-[[4-[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 142138566
1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 512895
benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 86760284
[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 54327273
2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
CID 70124910
3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 142020840
(3-fluorophenyl)-[(3S,4S)-3-(pyrrolidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991784
methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 42863797
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 20672565
(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(3-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516211

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid (CID 58720024) is 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is COc1nn(C)c(C(F)(F)F)c1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BZKLJZPGLWFMLK-LADGPHEKSA-N. The full InChI is InChI=1S/C30H40F4N4O3/c1-36-26(30(32,33)34)25(27(35-36)41-2)20-9-13-37(14-10-20)16-22-17-38(18-24(22)21-7-6-8-23(31)15-21)19-29(28(39)40)11-4-3-5-12-29/h6-8,15,20,22,24H,3-5,9-14,16-19H2,1-2H3,(H,39,40)/t22-,24+/m0/s1.
What are the key properties of 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid?
1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 580.67 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-methoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58720024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).