(3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid

C26H29FN2O2 — CID 140945186

IUPAC(3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
SMILES[C-]#[N+]C1(c2ccc(F)cc2)CCC(N2CC[C@](C(=O)O)(c3ccccc3)[C@H](C)C2)CC1
InChIInChI=1S/C26H29FN2O2/c1-19-18-29(17-16-26(19,24(30)31)21-6-4-3-5-7-21)23-12-14-25(28-2,15-13-23)20-8-10-22(27)11-9-20/h3-11,19,23H,12-18H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1
InChIKeyCHTYTODSZQSSNV-YHYDXASRSA-N
MW420.53 g/mol
LogP5.25
Rot. Bonds4

About (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid

(3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 140945186) has the molecular formula C26H29FN2O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID140945186
Molecular FormulaC26H29FN2O2
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name(3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid
SMILES[C-]#[N+]C1(c2ccc(F)cc2)CCC(N2CC[C@](C(=O)O)(c3ccccc3)[C@H](C)C2)CC1
InChIInChI=1S/C26H29FN2O2/c1-19-18-29(17-16-26(19,24(30)31)21-6-4-3-5-7-21)23-12-14-25(28-2,15-13-23)20-8-10-22(27)11-9-20/h3-11,19,23H,12-18H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1
InChIKeyCHTYTODSZQSSNV-YHYDXASRSA-N
XLogP5.25
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)piperidine-4-carboxylic acid
CID 24799142
1-(4-fluorophenyl)-4-(3-methylpyrrolidin-1-yl)cyclohexan-1-ol
CID 20668518
(1R,3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid
CID 155928983
(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylic acid
CID 165411981
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
ethane;4-(3-methylpyrrolidin-1-yl)-1-phenylcyclohexan-1-ol
CID 91168784
1-(3-methylcyclobutyl)-4-phenylpiperidine-4-carboxylic acid
CID 103565171
4-[1-cyano-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoic acid
CID 59487192
N-benzyl-4-(4-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)piperidine-4-carboxamide
CID 24799848
4-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)cyclohexan-1-ol
CID 22122113
N-(2-fluoroethyl)-4-[1-(hydroxymethyl)-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzamide
CID 89032381
4-isocyano-4-phenylpiperidine-1-carbodithioic acid
CID 140721764

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid (CID 140945186) is (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid is [C-]#[N+]C1(c2ccc(F)cc2)CCC(N2CC[C@](C(=O)O)(c3ccccc3)[C@H](C)C2)CC1.
What is the InChIKey of (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is CHTYTODSZQSSNV-YHYDXASRSA-N. The full InChI is InChI=1S/C26H29FN2O2/c1-19-18-29(17-16-26(19,24(30)31)21-6-4-3-5-7-21)23-12-14-25(28-2,15-13-23)20-8-10-22(27)11-9-20/h3-11,19,23H,12-18H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1.
What are the key properties of (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid?
(3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 420.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-(4-fluorophenyl)-4-isocyanocyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 140945186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).