(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide

C16H22F2N2O3 — CID 95597538

IUPAC(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESO=C(NCc1cccc(OCC(F)F)c1)N1CCC[C@H](CO)C1
InChIInChI=1S/C16H22F2N2O3/c17-15(18)11-23-14-5-1-3-12(7-14)8-19-16(22)20-6-2-4-13(9-20)10-21/h1,3,5,7,13,15,21H,2,4,6,8-11H2,(H,19,22)/t13-/m0/s1
InChIKeyKCZGQTTWJUZUNY-ZDUSSCGKSA-N
MW328.36 g/mol
LogP2.24
Rot. Bonds6

About (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide

(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 95597538) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID95597538
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Name(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESO=C(NCc1cccc(OCC(F)F)c1)N1CCC[C@H](CO)C1
InChIInChI=1S/C16H22F2N2O3/c17-15(18)11-23-14-5-1-3-12(7-14)8-19-16(22)20-6-2-4-13(9-20)10-21/h1,3,5,7,13,15,21H,2,4,6,8-11H2,(H,19,22)/t13-/m0/s1
InChIKeyKCZGQTTWJUZUNY-ZDUSSCGKSA-N
XLogP2.24
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-N-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide
CID 110922235
1-[[3-(2,2-difluoroethoxy)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122618
3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide
CID 111414367
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 86843995
3-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 119769398
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
N-[2-(3-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882655
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747990
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
2-[3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 171908907
N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
CID 60580826

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide (CID 95597538) is (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide is O=C(NCc1cccc(OCC(F)F)c1)N1CCC[C@H](CO)C1.
What is the InChIKey of (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is KCZGQTTWJUZUNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c17-15(18)11-23-14-5-1-3-12(7-14)8-19-16(22)20-6-2-4-13(9-20)10-21/h1,3,5,7,13,15,21H,2,4,6,8-11H2,(H,19,22)/t13-/m0/s1.
What are the key properties of (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
(3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 328.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 95597538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).