(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

C24H25FN4O2 — CID 95085459

IUPAC(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1
InChIInChI=1S/C24H25FN4O2/c1-2-31-22-11-9-21(10-12-22)28-23(30)18-4-3-13-29(16-18)24-26-14-19(15-27-24)17-5-7-20(25)8-6-17/h5-12,14-15,18H,2-4,13,16H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeyVQSXIKSHIKDNNF-SFHVURJKSA-N
MW420.49 g/mol
LogP4.54
Rot. Bonds6

About (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 95085459) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID95085459
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1
InChIInChI=1S/C24H25FN4O2/c1-2-31-22-11-9-21(10-12-22)28-23(30)18-4-3-13-29(16-18)24-26-14-19(15-27-24)17-5-7-20(25)8-6-17/h5-12,14-15,18H,2-4,13,16H2,1H3,(H,28,30)/t18-/m0/s1
InChIKeyVQSXIKSHIKDNNF-SFHVURJKSA-N
XLogP4.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53106979
(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085449
(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
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 53106960
(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070704
N-(4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107179
(3S)-N-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92692376
(3S)-N-(4-ethoxyphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51562316
(3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085709
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3R)-N-(2-ethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085848

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 95085459) is (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is CCOc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1.
What is the InChIKey of (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is VQSXIKSHIKDNNF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-2-31-22-11-9-21(10-12-22)28-23(30)18-4-3-13-29(16-18)24-26-14-19(15-27-24)17-5-7-20(25)8-6-17/h5-12,14-15,18H,2-4,13,16H2,1H3,(H,28,30)/t18-/m0/s1.
What are the key properties of (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95085459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).