(3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

C18H19F2N3O3S — CID 164630245

IUPAC(3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccncc1)[C@]1(F)CCCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C18H19F2N3O3S/c19-15-4-1-2-5-16(15)27(25,26)23-11-3-8-18(20,13-23)17(24)22-12-14-6-9-21-10-7-14/h1-2,4-7,9-10H,3,8,11-13H2,(H,22,24)/t18-/m0/s1
InChIKeyXKHYBPGVEBHWLU-SFHVURJKSA-N
MW395.43 g/mol
LogP2.03
Rot. Bonds5

About (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

(3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 164630245) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
PubChem CID164630245
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name(3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccncc1)[C@]1(F)CCCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C18H19F2N3O3S/c19-15-4-1-2-5-16(15)27(25,26)23-11-3-8-18(20,13-23)17(24)22-12-14-6-9-21-10-7-14/h1-2,4-7,9-10H,3,8,11-13H2,(H,22,24)/t18-/m0/s1
InChIKeyXKHYBPGVEBHWLU-SFHVURJKSA-N
XLogP2.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134079584
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071426
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17490101
(3S)-1-(2,4-difluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 93071376
1-(2-fluorophenyl)sulfonyl-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56882020
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylsulfonylbenzamide
CID 26880642
9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134079578
1,2-dimethyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 91273952
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 55629608
2-(2-fluorophenyl)sulfonyl-2,8-diazaspiro[5.5]undecane
CID 102849967
(3S)-N-benzyl-3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95088354
(3R)-N-benzyl-3-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 95088355

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide (CID 164630245) is (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide is O=C(NCc1ccncc1)[C@]1(F)CCCN(S(=O)(=O)c2ccccc2F)C1.
What is the InChIKey of (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is XKHYBPGVEBHWLU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c19-15-4-1-2-5-16(15)27(25,26)23-11-3-8-18(20,13-23)17(24)22-12-14-6-9-21-10-7-14/h1-2,4-7,9-10H,3,8,11-13H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide?
(3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-1-(2-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164630245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).