(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C21H27F3N2O2 — CID 92995078

IUPAC(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)N(C(=O)C2CC2)C1
InChIInChI=1S/C21H27F3N2O2/c1-3-13(2)25-19(27)16-9-10-18(26(12-16)20(28)14-7-8-14)15-5-4-6-17(11-15)21(22,23)24/h4-6,11,13-14,16,18H,3,7-10,12H2,1-2H3,(H,25,27)/t13-,16-,18+/m0/s1
InChIKeyIAXDJVOSXHZFAF-QANKJYHBSA-N
MW396.45 g/mol
LogP4.31
Rot. Bonds5

About (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 92995078) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID92995078
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)N(C(=O)C2CC2)C1
InChIInChI=1S/C21H27F3N2O2/c1-3-13(2)25-19(27)16-9-10-18(26(12-16)20(28)14-7-8-14)15-5-4-6-17(11-15)21(22,23)24/h4-6,11,13-14,16,18H,3,7-10,12H2,1-2H3,(H,25,27)/t13-,16-,18+/m0/s1
InChIKeyIAXDJVOSXHZFAF-QANKJYHBSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopentanecarbonyl)-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328301
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 129372817
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 100900934
(3S,6R)-3-N-[(2S)-butan-2-yl]-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide
CID 93328341
3-N-butan-2-yl-1-N-(2,4-difluorophenyl)-6-phenylpiperidine-1,3-dicarboxamide
CID 46041601
(3S,6R)-1-(cyclopentanecarbonyl)-N-ethyl-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328137
cyclopropyl-[(2S)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 7364657
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997251
1-[3-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 128963890
(6S)-N-[(2R)-butan-2-yl]-6-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 93013088
1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680384
(3R,4S)-1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149155

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 92995078) is (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is CC[C@H](C)NC(=O)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)N(C(=O)C2CC2)C1.
What is the InChIKey of (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is IAXDJVOSXHZFAF-QANKJYHBSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-3-13(2)25-19(27)16-9-10-18(26(12-16)20(28)14-7-8-14)15-5-4-6-17(11-15)21(22,23)24/h4-6,11,13-14,16,18H,3,7-10,12H2,1-2H3,(H,25,27)/t13-,16-,18+/m0/s1.
What are the key properties of (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopropanecarbonyl)-6-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 92995078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).