(3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

C25H29FN2O2 — CID 92996775

IUPAC(3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@H]2CC[C@H](c3ccc(F)c(C)c3)N(C(=O)C3CC3)C2)c1
InChIInChI=1S/C25H29FN2O2/c1-16-4-3-5-18(12-16)14-27-24(29)21-9-11-23(20-8-10-22(26)17(2)13-20)28(15-21)25(30)19-6-7-19/h3-5,8,10,12-13,19,21,23H,6-7,9,11,14-15H2,1-2H3,(H,27,29)/t21-,23+/m0/s1
InChIKeyIABXWFXEXZECHC-JTHBVZDNSA-N
MW408.52 g/mol
LogP4.45
Rot. Bonds5

About (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

(3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92996775) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92996775
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name(3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@H]2CC[C@H](c3ccc(F)c(C)c3)N(C(=O)C3CC3)C2)c1
InChIInChI=1S/C25H29FN2O2/c1-16-4-3-5-18(12-16)14-27-24(29)21-9-11-23(20-8-10-22(26)17(2)13-20)28(15-21)25(30)19-6-7-19/h3-5,8,10,12-13,19,21,23H,6-7,9,11,14-15H2,1-2H3,(H,27,29)/t21-,23+/m0/s1
InChIKeyIABXWFXEXZECHC-JTHBVZDNSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6S)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92996779
(3R,6R)-1-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-6-(4-fluoro-3-methylphenyl)piperidine-3-carboxamide
CID 93001653
(3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 92996998
(3R,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 92996997
3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 46067672
N-benzyl-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-methylpiperidine-3-carboxamide
CID 71955058
(3R,6R)-1-(cyclopentanecarbonyl)-N-ethyl-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328136
(3S,6R)-1-(cyclopentanecarbonyl)-N-ethyl-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328137
(3R,6R)-1-(cyclopentanecarbonyl)-6-(4-fluoro-3-methylphenyl)piperidine-3-carboxylic acid
CID 92996555
1-(cyclopentanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[2-(2-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 42870408
cyclopropyl-[2-(4-fluoro-3-methylphenyl)-5-(morpholine-4-carbonyl)piperidin-1-yl]methanone
CID 71955059
(3R,5S)-1-(cyclopropanecarbonyl)-5-(4-fluoro-3-methylphenyl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92996848

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (CID 92996775) is (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is Cc1cccc(CNC(=O)[C@H]2CC[C@H](c3ccc(F)c(C)c3)N(C(=O)C3CC3)C2)c1.
What is the InChIKey of (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is IABXWFXEXZECHC-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-16-4-3-5-18(12-16)14-27-24(29)21-9-11-23(20-8-10-22(26)17(2)13-20)28(15-21)25(30)19-6-7-19/h3-5,8,10,12-13,19,21,23H,6-7,9,11,14-15H2,1-2H3,(H,27,29)/t21-,23+/m0/s1.
What are the key properties of (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
(3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92996775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).