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

C21H27FN4O — CID 95085693

IUPAC(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C21H27FN4O/c1-15(2)8-9-23-20(27)17-6-4-10-26(14-17)21-24-12-18(13-25-21)16-5-3-7-19(22)11-16/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyVGKAUYFVJXPSIE-KRWDZBQOSA-N
MW370.47 g/mol
LogP3.66
Rot. Bonds6

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

(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide (PubChem CID 95085693) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
PubChem CID95085693
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C21H27FN4O/c1-15(2)8-9-23-20(27)17-6-4-10-26(14-17)21-24-12-18(13-25-21)16-5-3-7-19(22)11-16/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyVGKAUYFVJXPSIE-KRWDZBQOSA-N
XLogP3.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107070
(3R)-N-[2-(azepan-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085821
(3R)-N-[3-(dipropylamino)propyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085750
1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53107131
N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107081
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-phenylpiperidine-3-carboxamide
CID 95085728
(3R)-N-(2-methylpropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085826
(3S)-N-(2-ethoxyphenyl)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085709
(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95085737
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 95085716
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3S)-N-hexyl-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085825

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide (CID 95085693) is (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide is CC(C)CCNC(=O)[C@H]1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The InChIKey is VGKAUYFVJXPSIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-15(2)8-9-23-20(27)17-6-4-10-26(14-17)21-24-12-18(13-25-21)16-5-3-7-19(22)11-16/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methylbutyl)piperidine-3-carboxamide is sourced from PubChem (CID 95085693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).