(3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

C26H29FN4O3S — CID 92888309

IUPAC(3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1
InChIInChI=1S/C26H29FN4O3S/c27-22-8-5-19(6-9-22)17-28-26(32)21-4-3-13-30(18-21)25-12-7-20-16-23(10-11-24(20)29-25)35(33,34)31-14-1-2-15-31/h5-12,16,21H,1-4,13-15,17-18H2,(H,28,32)/t21-/m0/s1
InChIKeyYKZQVWLECCHKPE-NRFANRHFSA-N
MW496.61 g/mol
LogP3.69
Rot. Bonds6

About (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide

(3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (PubChem CID 92888309) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
PubChem CID92888309
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name(3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1
InChIInChI=1S/C26H29FN4O3S/c27-22-8-5-19(6-9-22)17-28-26(32)21-4-3-13-30(18-21)25-12-7-20-16-23(10-11-24(20)29-25)35(33,34)31-14-1-2-15-31/h5-12,16,21H,1-4,13-15,17-18H2,(H,28,32)/t21-/m0/s1
InChIKeyYKZQVWLECCHKPE-NRFANRHFSA-N
XLogP3.69
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888308
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888296
(3S)-N-[(2-chlorophenyl)methyl]-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92867049
(3S)-N-(pyridin-2-ylmethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888283
(3R)-N-(2-phenylethyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92893353
N-(furan-2-ylmethyl)-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50769372
(3S)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxylic acid
CID 92863878
N-[(3-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50769229
(3R)-N-cyclooctyl-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92888286
N-phenyl-1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50769456
piperidin-1-yl-[1-(6-piperidin-1-ylsulfonylquinolin-2-yl)piperidin-3-yl]methanone
CID 50769435
(3S)-N-(4-chlorophenyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 92893334

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide (CID 92888309) is (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is O=C(NCc1ccc(F)cc1)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1.
What is the InChIKey of (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
The InChIKey is YKZQVWLECCHKPE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c27-22-8-5-19(6-9-22)17-28-26(32)21-4-3-13-30(18-21)25-12-7-20-16-23(10-11-24(20)29-25)35(33,34)31-14-1-2-15-31/h5-12,16,21H,1-4,13-15,17-18H2,(H,28,32)/t21-/m0/s1.
What are the key properties of (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide?
(3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92888309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).