(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide

C15H18FN3O2 — CID 95968709

IUPAC(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESN#Cc1ccc(F)c(CNC(=O)N2CCC[C@H](CO)C2)c1
InChIInChI=1S/C15H18FN3O2/c16-14-4-3-11(7-17)6-13(14)8-18-15(21)19-5-1-2-12(9-19)10-20/h3-4,6,12,20H,1-2,5,8-10H2,(H,18,21)/t12-/m0/s1
InChIKeySIHFHGPPCOZLLM-LBPRGKRZSA-N
MW291.33 g/mol
LogP1.61
Rot. Bonds3

About (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide

(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 95968709) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID95968709
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESN#Cc1ccc(F)c(CNC(=O)N2CCC[C@H](CO)C2)c1
InChIInChI=1S/C15H18FN3O2/c16-14-4-3-11(7-17)6-13(14)8-18-15(21)19-5-1-2-12(9-19)10-20/h3-4,6,12,20H,1-2,5,8-10H2,(H,18,21)/t12-/m0/s1
InChIKeySIHFHGPPCOZLLM-LBPRGKRZSA-N
XLogP1.61
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124742932
N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155949818
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078495
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
2-[1-[(2-fluorophenyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 62689801
N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 91652600
4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 60855431
4-fluoro-3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 62355947
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443782

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide (CID 95968709) is (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide is N#Cc1ccc(F)c(CNC(=O)N2CCC[C@H](CO)C2)c1.
What is the InChIKey of (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is SIHFHGPPCOZLLM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18FN3O2/c16-14-4-3-11(7-17)6-13(14)8-18-15(21)19-5-1-2-12(9-19)10-20/h3-4,6,12,20H,1-2,5,8-10H2,(H,18,21)/t12-/m0/s1.
What are the key properties of (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 95968709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).