(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

C22H20ClFN4O — CID 95085896

IUPAC(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1
InChIInChI=1S/C22H20ClFN4O/c23-19-11-18(8-9-20(19)24)27-21(29)16-7-4-10-28(14-16)22-25-12-17(13-26-22)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-13,16H,4,7,10,14H2,(H,27,29)/t16-/m0/s1
InChIKeyGFCCBLDOWJCJBM-INIZCTEOSA-N
MW410.88 g/mol
LogP4.79
Rot. Bonds4

About (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 95085896) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID95085896
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1
InChIInChI=1S/C22H20ClFN4O/c23-19-11-18(8-9-20(19)24)27-21(29)16-7-4-10-28(14-16)22-25-12-17(13-26-22)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-13,16H,4,7,10,14H2,(H,27,29)/t16-/m0/s1
InChIKeyGFCCBLDOWJCJBM-INIZCTEOSA-N
XLogP4.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085857
N-(3-chlorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107163
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-phenylpiperidine-3-carboxamide
CID 95085728
N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519239
N-(4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107179
(3S)-N-(3-chloro-4-fluorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351026
(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085888
(3S)-N-(3,5-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085905
(3R)-N-(3,5-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085904
(3R)-N-[(4-chlorophenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085941
(3R)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085613
(3S)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085612

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (CID 95085896) is (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1.
What is the InChIKey of (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is GFCCBLDOWJCJBM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c23-19-11-18(8-9-20(19)24)27-21(29)16-7-4-10-28(14-16)22-25-12-17(13-26-22)15-5-2-1-3-6-15/h1-3,5-6,8-9,11-13,16H,4,7,10,14H2,(H,27,29)/t16-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 410.88 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95085896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).