(2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C14H16F4N2O — CID 99852704

IUPAC(2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCCN1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4N2O/c1-8(20-13(21)12-3-2-6-19-12)9-4-5-11(15)10(7-9)14(16,17)18/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,20,21)/t8-,12+/m1/s1
InChIKeyDHCJDRVCNVYAHP-PELKAZGASA-N
MW304.29 g/mol
LogP2.77
Rot. Bonds3

About (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 99852704) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID99852704
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name(2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCCN1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4N2O/c1-8(20-13(21)12-3-2-6-19-12)9-4-5-11(15)10(7-9)14(16,17)18/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,20,21)/t8-,12+/m1/s1
InChIKeyDHCJDRVCNVYAHP-PELKAZGASA-N
XLogP2.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119269548
(2R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794212
(2S)-N-[1-(4-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 75495928
(2R)-N-[(1R)-1-[4-(difluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175925248
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81355839
(2S)-N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81356074
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 43709599
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]piperidine-2-carboxamide
CID 119333652
(2R)-N-[1-(4-bromophenyl)ethyl]pyrrolidine-2-carboxamide
CID 103795927
(2S)-N-[(1R)-1-(3-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81360819
N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-2-carboxamide
CID 43705280
N-[(1R)-1-(3-fluorophenyl)ethyl]azepane-2-carboxamide
CID 81365964

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 99852704) is (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C[C@@H](NC(=O)[C@@H]1CCCN1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is DHCJDRVCNVYAHP-PELKAZGASA-N. The full InChI is InChI=1S/C14H16F4N2O/c1-8(20-13(21)12-3-2-6-19-12)9-4-5-11(15)10(7-9)14(16,17)18/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,20,21)/t8-,12+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 304.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 99852704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).