(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide

C21H25FN4O4S — CID 41024865

IUPAC(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1
InChIInChI=1S/C21H25FN4O4S/c1-15(20(27)24-13-16-4-2-10-23-12-16)25-21(28)17-5-3-11-26(14-17)31(29,30)19-8-6-18(22)7-9-19/h2,4,6-10,12,15,17H,3,5,11,13-14H2,1H3,(H,24,27)(H,25,28)/t15-,17+/m0/s1
InChIKeyRKSQYXICRAPZCN-DOTOQJQBSA-N
MW448.52 g/mol
LogP1.44
Rot. Bonds7

About (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide

(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide (PubChem CID 41024865) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
PubChem CID41024865
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1
InChIInChI=1S/C21H25FN4O4S/c1-15(20(27)24-13-16-4-2-10-23-12-16)25-21(28)17-5-3-11-26(14-17)31(29,30)19-8-6-18(22)7-9-19/h2,4,6-10,12,15,17H,3,5,11,13-14H2,1H3,(H,24,27)(H,25,28)/t15-,17+/m0/s1
InChIKeyRKSQYXICRAPZCN-DOTOQJQBSA-N
XLogP1.44
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 73401850
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41010253
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41009380
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]piperidine-3-carboxamide
CID 40921596
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]piperidine-3-carboxamide
CID 40921449
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
(3R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 97038069
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
(3R)-N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40961581
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 7420377

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide (CID 41024865) is (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)NCc1cccnc1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide?
The InChIKey is RKSQYXICRAPZCN-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-15(20(27)24-13-16-4-2-10-23-12-16)25-21(28)17-5-3-11-26(14-17)31(29,30)19-8-6-18(22)7-9-19/h2,4,6-10,12,15,17H,3,5,11,13-14H2,1H3,(H,24,27)(H,25,28)/t15-,17+/m0/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide?
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 41024865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).