N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H28F5N3O3 — CID 46229967

IUPACN-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESC[C@@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C27H28F5N3O3/c1-14-4-5-15(2)35(14)24(37)17-6-7-21(22(29)12-17)16(3)33-25(38)26(8-9-26)34-23(36)18-10-19(27(30,31)32)13-20(28)11-18/h6-7,10-16H,4-5,8-9H2,1-3H3,(H,33,38)(H,34,36)/t14-,15+,16-/m1/s1
InChIKeyRQYSIEFGWQGKSD-OWCLPIDISA-N
MW537.53 g/mol
LogP5.14
Rot. Bonds6

About N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 46229967) has the molecular formula C27H28F5N3O3 and a molecular weight of 537.53 g/mol. Its IUPAC name is N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID46229967
Molecular FormulaC27H28F5N3O3
Molecular Weight537.53 g/mol
Exact Mass537.21
IUPAC NameN-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESC[C@@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C27H28F5N3O3/c1-14-4-5-15(2)35(14)24(37)17-6-7-21(22(29)12-17)16(3)33-25(38)26(8-9-26)34-23(36)18-10-19(27(30,31)32)13-20(28)11-18/h6-7,10-16H,4-5,8-9H2,1-3H3,(H,33,38)(H,34,36)/t14-,15+,16-/m1/s1
InChIKeyRQYSIEFGWQGKSD-OWCLPIDISA-N
XLogP5.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 46229967) is N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide is C[C@@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(F)c1.
What is the InChIKey of N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is RQYSIEFGWQGKSD-OWCLPIDISA-N. The full InChI is InChI=1S/C27H28F5N3O3/c1-14-4-5-15(2)35(14)24(37)17-6-7-21(22(29)12-17)16(3)33-25(38)26(8-9-26)34-23(36)18-10-19(27(30,31)32)13-20(28)11-18/h6-7,10-16H,4-5,8-9H2,1-3H3,(H,33,38)(H,34,36)/t14-,15+,16-/m1/s1.
What are the key properties of N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 537.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46229967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).