N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C16H16ClF4N3O2 — CID 154847992

IUPACN-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CC1)c1cc(NC(=O)N2CCC(F)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C16H16ClF4N3O2/c17-12-4-3-10(7-11(12)13(25)22-9-1-2-9)23-14(26)24-6-5-15(18,8-24)16(19,20)21/h3-4,7,9H,1-2,5-6,8H2,(H,22,25)(H,23,26)
InChIKeyLBVDISUELXUIIX-UHFFFAOYSA-N
MW393.77 g/mol
LogP3.74
Rot. Bonds3

About N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide

N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 154847992) has the molecular formula C16H16ClF4N3O2 and a molecular weight of 393.77 g/mol. Its IUPAC name is N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID154847992
Molecular FormulaC16H16ClF4N3O2
Molecular Weight393.77 g/mol
Exact Mass393.09
IUPAC NameN-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CC1)c1cc(NC(=O)N2CCC(F)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C16H16ClF4N3O2/c17-12-4-3-10(7-11(12)13(25)22-9-1-2-9)23-14(26)24-6-5-15(18,8-24)16(19,20)21/h3-4,7,9H,1-2,5-6,8H2,(H,22,25)(H,23,26)
InChIKeyLBVDISUELXUIIX-UHFFFAOYSA-N
XLogP3.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-4-(3-methylbutoxy)piperidine-1-carboxamide
CID 112838502
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 71890363
(3R,4R)-1-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162635129
5-[(2-aminoacetyl)amino]-2-chloro-N-cyclopropylbenzamide;hydrochloride
CID 119283832
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 87026429
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
1-acetyl-N-[4-chloro-3-(cyclohexylcarbamoyl)phenyl]-4-phenylpiperidine-4-carboxamide
CID 52707459
2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]cyclohexyl]benzamide
CID 2165949
2-chloro-N-cyclohexyl-5-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 54815159
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119713267
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 154847992) is N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide is O=C(NC1CC1)c1cc(NC(=O)N2CCC(F)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is LBVDISUELXUIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF4N3O2/c17-12-4-3-10(7-11(12)13(25)22-9-1-2-9)23-14(26)24-6-5-15(18,8-24)16(19,20)21/h3-4,7,9H,1-2,5-6,8H2,(H,22,25)(H,23,26).
What are the key properties of N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 393.77 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3-fluoro-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154847992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).