N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide

C26H28F4N2O2 — CID 165075068

IUPACN-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1cccc(C(=O)N2CCCC2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C26H28F4N2O2/c1-15(2)17-5-3-6-18(13-17)25(34)32-12-4-7-22(32)24(33)31-23(16-8-9-16)20-11-10-19(14-21(20)27)26(28,29)30/h3,5-6,10-11,13-16,22-23H,4,7-9,12H2,1-2H3,(H,31,33)/t22?,23-/m1/s1
InChIKeyUEAOMLWRAKQUBP-OZAIVSQSSA-N
MW476.51 g/mol
LogP5.84
Rot. Bonds6

About N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide

N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 165075068) has the molecular formula C26H28F4N2O2 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID165075068
Molecular FormulaC26H28F4N2O2
Molecular Weight476.51 g/mol
Exact Mass476.21
IUPAC NameN-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1cccc(C(=O)N2CCCC2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C26H28F4N2O2/c1-15(2)17-5-3-6-18(13-17)25(34)32-12-4-7-22(32)24(33)31-23(16-8-9-16)20-11-10-19(14-21(20)27)26(28,29)30/h3,5-6,10-11,13-16,22-23H,4,7-9,12H2,1-2H3,(H,31,33)/t22?,23-/m1/s1
InChIKeyUEAOMLWRAKQUBP-OZAIVSQSSA-N
XLogP5.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide (CID 165075068) is N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide is CC(C)c1cccc(C(=O)N2CCCC2C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2F)C2CC2)c1.
What is the InChIKey of N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is UEAOMLWRAKQUBP-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H28F4N2O2/c1-15(2)17-5-3-6-18(13-17)25(34)32-12-4-7-22(32)24(33)31-23(16-8-9-16)20-11-10-19(14-21(20)27)26(28,29)30/h3,5-6,10-11,13-16,22-23H,4,7-9,12H2,1-2H3,(H,31,33)/t22?,23-/m1/s1.
What are the key properties of N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide?
N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165075068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).