(3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide

C18H20ClF3N2O3 — CID 97010781

IUPAC(3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1OCC(F)(F)F)[C@H]1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C18H20ClF3N2O3/c19-13-5-6-15(27-10-18(20,21)22)14(8-13)23-16(25)12-2-1-7-24(9-12)17(26)11-3-4-11/h5-6,8,11-12H,1-4,7,9-10H2,(H,23,25)/t12-/m0/s1
InChIKeyFTIBFCDTVCCGGA-LBPRGKRZSA-N
MW404.82 g/mol
LogP3.87
Rot. Bonds5

About (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide

(3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide (PubChem CID 97010781) has the molecular formula C18H20ClF3N2O3 and a molecular weight of 404.82 g/mol. Its IUPAC name is (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
PubChem CID97010781
Molecular FormulaC18H20ClF3N2O3
Molecular Weight404.82 g/mol
Exact Mass404.11
IUPAC Name(3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1OCC(F)(F)F)[C@H]1CCCN(C(=O)C2CC2)C1
InChIInChI=1S/C18H20ClF3N2O3/c19-13-5-6-15(27-10-18(20,21)22)14(8-13)23-16(25)12-2-1-7-24(9-12)17(26)11-3-4-11/h5-6,8,11-12H,1-4,7,9-10H2,(H,23,25)/t12-/m0/s1
InChIKeyFTIBFCDTVCCGGA-LBPRGKRZSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 30474020
(3R)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51937772
4-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673647
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572792
(3R)-N-(4-chloro-3-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 94207901
3-amino-N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide
CID 119785468
1-(4-chlorobenzoyl)-N-(4-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 134062571
N-(2,4-dichlorophenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150113
N-(5-chloro-2-methylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145686
3-amino-N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119785467
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 113008466
N-(4-chloro-2-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150076

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide (CID 97010781) is (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide is O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)[C@H]1CCCN(C(=O)C2CC2)C1.
What is the InChIKey of (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide?
The InChIKey is FTIBFCDTVCCGGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClF3N2O3/c19-13-5-6-15(27-10-18(20,21)22)14(8-13)23-16(25)12-2-1-7-24(9-12)17(26)11-3-4-11/h5-6,8,11-12H,1-4,7,9-10H2,(H,23,25)/t12-/m0/s1.
What are the key properties of (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide?
(3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide has a molecular weight of 404.82 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 97010781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).