1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide

C18H19F3N2O3 — CID 95729637

IUPAC1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C18H19F3N2O3/c19-18(20,21)13-5-1-3-11(9-13)14(24)12-4-2-8-23(10-12)16(26)17(6-7-17)15(22)25/h1,3,5,9,12H,2,4,6-8,10H2,(H2,22,25)/t12-/m0/s1
InChIKeyKSUJIRZSJDCENB-LBPRGKRZSA-N
MW368.36 g/mol
LogP2.39
Rot. Bonds4

About 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide

1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide (PubChem CID 95729637) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
PubChem CID95729637
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C18H19F3N2O3/c19-18(20,21)13-5-1-3-11(9-13)14(24)12-4-2-8-23(10-12)16(26)17(6-7-17)15(22)25/h1,3,5,9,12H,2,4,6-8,10H2,(H2,22,25)/t12-/m0/s1
InChIKeyKSUJIRZSJDCENB-LBPRGKRZSA-N
XLogP2.39
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

oxan-4-yl-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]methanone
CID 42565887
[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42392398
[(3S)-1-cyclobutylpiperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25456675
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
[(3S)-1-(3-chlorothiophene-2-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25308789
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 29258112
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45206649
[1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45249229
methyl 5-oxo-5-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]pentanoate
CID 45240231
(E)-3-pyridin-2-yl-1-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]prop-2-en-1-one
CID 45185730
ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 45177097
(1-propan-2-ylsulfonylpiperidin-3-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 45188055

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide (CID 95729637) is 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide is NC(=O)C1(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide?
The InChIKey is KSUJIRZSJDCENB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c19-18(20,21)13-5-1-3-11(9-13)14(24)12-4-2-8-23(10-12)16(26)17(6-7-17)15(22)25/h1,3,5,9,12H,2,4,6-8,10H2,(H2,22,25)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide?
1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide has a molecular weight of 368.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95729637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).