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

C27H27F6N3O3 — CID 42605950

IUPACN-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(F)c1F
InChIInChI=1S/C27H27F6N3O3/c1-13-4-5-14(2)36(13)24(38)20-7-6-19(21(29)22(20)30)15(3)34-25(39)26(8-9-26)35-23(37)16-10-17(27(31,32)33)12-18(28)11-16/h6-7,10-15H,4-5,8-9H2,1-3H3,(H,34,39)(H,35,37)/t13?,14?,15-/m1/s1
InChIKeyQPCIFNQHSAFZGZ-YMAMQOFZSA-N
MW555.52 g/mol
LogP5.28
Rot. Bonds6

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

N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 42605950) has the molecular formula C27H27F6N3O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID42605950
Molecular FormulaC27H27F6N3O3
Molecular Weight555.52 g/mol
Exact Mass555.20
IUPAC NameN-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(F)c1F
InChIInChI=1S/C27H27F6N3O3/c1-13-4-5-14(2)36(13)24(38)20-7-6-19(21(29)22(20)30)15(3)34-25(39)26(8-9-26)35-23(37)16-10-17(27(31,32)33)12-18(28)11-16/h6-7,10-15H,4-5,8-9H2,1-3H3,(H,34,39)(H,35,37)/t13?,14?,15-/m1/s1
InChIKeyQPCIFNQHSAFZGZ-YMAMQOFZSA-N
XLogP5.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide
CID 71025757
methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 68727718
N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 71025754
1-[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)phenyl]ethyl]-3-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]urea
CID 71025690
N-[1-[[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2-fluorophenyl]methylcarbamoyl]cyclopropyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 68729215
N-[1-[[(1R)-1-[4-[di(propan-2-yl)carbamoyl]phenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 42606995
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane
CID 158391788
3-fluoro-N-[(2R)-4-methylsulfonylbutan-2-yl]-5-(trifluoromethyl)benzamide
CID 59897074
3-fluoro-N-(1-naphthalen-2-ylethyl)-5-(trifluoromethyl)benzamide
CID 70693309
N-[1-[[(1R)-1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)phenyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 42606882
3-fluoro-N-(2-methylpiperidin-4-yl)-5-(trifluoromethyl)benzamide
CID 120598564

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 42605950) is N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide is CC1CCC(C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(F)cc(C(F)(F)F)c3)CC2)c(F)c1F.
What is the InChIKey of N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is QPCIFNQHSAFZGZ-YMAMQOFZSA-N. The full InChI is InChI=1S/C27H27F6N3O3/c1-13-4-5-14(2)36(13)24(38)20-7-6-19(21(29)22(20)30)15(3)34-25(39)26(8-9-26)35-23(37)16-10-17(27(31,32)33)12-18(28)11-16/h6-7,10-15H,4-5,8-9H2,1-3H3,(H,34,39)(H,35,37)/t13?,14?,15-/m1/s1.
What are the key properties of N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[1-[[(1R)-1-[4-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 555.52 g/mol, XLogP of 5.28, 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-(2,5-dimethylpyrrolidine-1-carbonyl)-2,3-difluorophenyl]ethyl]carbamoyl]cyclopropyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 42605950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).