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

C28H28F4N4O3 — CID 71025757

IUPAC3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide
SMILESC[C@@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(C#N)cc(C(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C28H28F4N4O3/c1-15-4-5-16(2)36(15)25(38)19-6-7-22(23(29)13-19)17(3)34-26(39)27(8-9-27)35-24(37)20-10-18(14-33)11-21(12-20)28(30,31)32/h6-7,10-13,15-17H,4-5,8-9H2,1-3H3,(H,34,39)(H,35,37)/t15-,16+,17-/m1/s1
InChIKeyDHMCOEMWCMPOKR-IXDOHACOSA-N
MW544.55 g/mol
LogP4.87
Rot. Bonds6

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

3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide (PubChem CID 71025757) has the molecular formula C28H28F4N4O3 and a molecular weight of 544.55 g/mol. Its IUPAC name is 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide
PubChem CID71025757
Molecular FormulaC28H28F4N4O3
Molecular Weight544.55 g/mol
Exact Mass544.21
IUPAC Name3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide
SMILESC[C@@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(C#N)cc(C(F)(F)F)c3)CC2)c(F)c1
InChIInChI=1S/C28H28F4N4O3/c1-15-4-5-16(2)36(15)25(38)19-6-7-22(23(29)13-19)17(3)34-26(39)27(8-9-27)35-24(37)20-10-18(14-33)11-21(12-20)28(30,31)32/h6-7,10-13,15-17H,4-5,8-9H2,1-3H3,(H,34,39)(H,35,37)/t15-,16+,17-/m1/s1
InChIKeyDHMCOEMWCMPOKR-IXDOHACOSA-N
XLogP4.87
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide (CID 71025757) is 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide is C[C@@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cc(C#N)cc(C(F)(F)F)c3)CC2)c(F)c1.
What is the InChIKey of 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DHMCOEMWCMPOKR-IXDOHACOSA-N. The full InChI is InChI=1S/C28H28F4N4O3/c1-15-4-5-16(2)36(15)25(38)19-6-7-22(23(29)13-19)17(3)34-26(39)27(8-9-27)35-24(37)20-10-18(14-33)11-21(12-20)28(30,31)32/h6-7,10-13,15-17H,4-5,8-9H2,1-3H3,(H,34,39)(H,35,37)/t15-,16+,17-/m1/s1.
What are the key properties of 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide?
3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide has a molecular weight of 544.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[[(1R)-1-[4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-fluorophenyl]ethyl]carbamoyl]cyclopropyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 71025757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).