(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide

C23H25ClF3N3O2 — CID 151040923

IUPAC(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
SMILESO=C(Nc1ccc(O[C@H]2CCN(c3ccccc3C(F)(F)F)C2)c(Cl)c1)[C@H]1CCCCN1
InChIInChI=1S/C23H25ClF3N3O2/c24-18-13-15(29-22(31)19-6-3-4-11-28-19)8-9-21(18)32-16-10-12-30(14-16)20-7-2-1-5-17(20)23(25,26)27/h1-2,5,7-9,13,16,19,28H,3-4,6,10-12,14H2,(H,29,31)/t16-,19+/m0/s1
InChIKeyMCBKKBUUAZVBQX-QFBILLFUSA-N
MW467.92 g/mol
LogP5.10
Rot. Bonds5

About (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide

(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide (PubChem CID 151040923) has the molecular formula C23H25ClF3N3O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
PubChem CID151040923
Molecular FormulaC23H25ClF3N3O2
Molecular Weight467.92 g/mol
Exact Mass467.16
IUPAC Name(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
SMILESO=C(Nc1ccc(O[C@H]2CCN(c3ccccc3C(F)(F)F)C2)c(Cl)c1)[C@H]1CCCCN1
InChIInChI=1S/C23H25ClF3N3O2/c24-18-13-15(29-22(31)19-6-3-4-11-28-19)8-9-21(18)32-16-10-12-30(14-16)20-7-2-1-5-17(20)23(25,26)27/h1-2,5,7-9,13,16,19,28H,3-4,6,10-12,14H2,(H,29,31)/t16-,19+/m0/s1
InChIKeyMCBKKBUUAZVBQX-QFBILLFUSA-N
XLogP5.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.92
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455293
(2R)-N-(3-chloro-4-ethoxyphenyl)piperidine-2-carboxamide
CID 93359932
(2R)-N-[2-chloro-6-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 28951007
N-(3-chloro-4-ethoxyphenyl)azepane-2-carboxamide
CID 64564595
N-(3,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 42943662
N-(3-chloro-4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262099
N-(4-cyclopentyloxy-3-fluorophenyl)pyrrolidine-2-carboxamide
CID 119336640
(2S)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119671263
(2R)-N-(4-bromo-3-chlorophenyl)piperidine-2-carboxamide
CID 107620300
N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide
CID 107620238
N-(4-chloro-3-methoxyphenyl)azepane-2-carboxamide
CID 107621689
(2S)-N-(3-chloro-4-propoxyphenyl)pyrrolidine-2-carboxamide
CID 61179228

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide (CID 151040923) is (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide is O=C(Nc1ccc(O[C@H]2CCN(c3ccccc3C(F)(F)F)C2)c(Cl)c1)[C@H]1CCCCN1.
What is the InChIKey of (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The InChIKey is MCBKKBUUAZVBQX-QFBILLFUSA-N. The full InChI is InChI=1S/C23H25ClF3N3O2/c24-18-13-15(29-22(31)19-6-3-4-11-28-19)8-9-21(18)32-16-10-12-30(14-16)20-7-2-1-5-17(20)23(25,26)27/h1-2,5,7-9,13,16,19,28H,3-4,6,10-12,14H2,(H,29,31)/t16-,19+/m0/s1.
What are the key properties of (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide has a molecular weight of 467.92 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide is sourced from PubChem (CID 151040923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).