N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C14H16BrF3N2O — CID 81352100

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)C1(C(F)(F)F)CCNC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF3N2O/c1-9(10-2-4-11(15)5-3-10)20-12(21)13(14(16,17)18)6-7-19-8-13/h2-5,9,19H,6-8H2,1H3,(H,20,21)/t9-,13?/m0/s1
InChIKeyNMKCPXHSBDVKPY-LLTODGECSA-N
MW365.19 g/mol
LogP3.17
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 81352100) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID81352100
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)C1(C(F)(F)F)CCNC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF3N2O/c1-9(10-2-4-11(15)5-3-10)20-12(21)13(14(16,17)18)6-7-19-8-13/h2-5,9,19H,6-8H2,1H3,(H,20,21)/t9-,13?/m0/s1
InChIKeyNMKCPXHSBDVKPY-LLTODGECSA-N
XLogP3.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-pyridin-4-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 81409905
N-[(1R)-1-pyridin-3-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 81404390
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 81375337
N-[(1R)-1-(4-bromophenyl)ethyl]-3-propylpyrrolidine-3-carboxamide
CID 81359507
N-[(1R)-1-pyridin-2-ylethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 81406521
3-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 78952958
N-(4-hydroxypentan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 113376269
N-[1-(dimethylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 82945350
1-amino-N-[(1S)-1-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 81359922
N-(4-methoxybutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 64605661
N-(2-propan-2-ylphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710910
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 106161551

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 81352100) is N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is C[C@H](NC(=O)C1(C(F)(F)F)CCNC1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is NMKCPXHSBDVKPY-LLTODGECSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c1-9(10-2-4-11(15)5-3-10)20-12(21)13(14(16,17)18)6-7-19-8-13/h2-5,9,19H,6-8H2,1H3,(H,20,21)/t9-,13?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 365.19 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 81352100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).