(3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

C18H21BrN4O — CID 95056440

IUPAC(3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCC[C@H](C(=O)NCc3cccc(Br)c3)C2)n1
InChIInChI=1S/C18H21BrN4O/c1-13-7-8-20-18(22-13)23-9-3-5-15(12-23)17(24)21-11-14-4-2-6-16(19)10-14/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyFPLWKRLFVHAAIY-HNNXBMFYSA-N
MW389.30 g/mol
LogP3.08
Rot. Bonds4

About (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 95056440) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID95056440
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name(3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCC[C@H](C(=O)NCc3cccc(Br)c3)C2)n1
InChIInChI=1S/C18H21BrN4O/c1-13-7-8-20-18(22-13)23-9-3-5-15(12-23)17(24)21-11-14-4-2-6-16(19)10-14/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyFPLWKRLFVHAAIY-HNNXBMFYSA-N
XLogP3.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(4-methoxyphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452707
1-(4-methylpyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 53102070
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95082401
N-[(2-methylphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53035331
N-(furan-2-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223399
(3R)-N-(furan-2-ylmethyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452670
1-(4-methylpyrimidin-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 53102086
(3R)-N-[(3-bromophenyl)methyl]-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-3-carboxamide
CID 92889225
(3S)-N-[(3-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452514
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96558140
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654569
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (CID 95056440) is (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1ccnc(N2CCC[C@H](C(=O)NCc3cccc(Br)c3)C2)n1.
What is the InChIKey of (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is FPLWKRLFVHAAIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-13-7-8-20-18(22-13)23-9-3-5-15(12-23)17(24)21-11-14-4-2-6-16(19)10-14/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 389.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-bromophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95056440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).