(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide

C27H24F6N2O2 — CID 153313921

IUPAC(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide
SMILESC[C@]1(c2ccccc2)CN(C(=O)Nc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H24F6N2O2/c1-24(19-8-4-2-5-9-19)17-35(23(36)34-21-10-6-3-7-11-21)16-22(24)18-12-14-20(15-13-18)25(37,26(28,29)30)27(31,32)33/h2-15,22,37H,16-17H2,1H3,(H,34,36)/t22-,24+/m0/s1
InChIKeyXOCPXOUGOPPOJE-LADGPHEKSA-N
MW522.49 g/mol
LogP6.59
Rot. Bonds4

About (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide

(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide (PubChem CID 153313921) has the molecular formula C27H24F6N2O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide
PubChem CID153313921
Molecular FormulaC27H24F6N2O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide
SMILESC[C@]1(c2ccccc2)CN(C(=O)Nc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H24F6N2O2/c1-24(19-8-4-2-5-9-19)17-35(23(36)34-21-10-6-3-7-11-21)16-22(24)18-12-14-20(15-13-18)25(37,26(28,29)30)27(31,32)33/h2-15,22,37H,16-17H2,1H3,(H,34,36)/t22-,24+/m0/s1
InChIKeyXOCPXOUGOPPOJE-LADGPHEKSA-N
XLogP6.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide (CID 153313921) is (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide is C[C@]1(c2ccccc2)CN(C(=O)Nc2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide?
The InChIKey is XOCPXOUGOPPOJE-LADGPHEKSA-N. The full InChI is InChI=1S/C27H24F6N2O2/c1-24(19-8-4-2-5-9-19)17-35(23(36)34-21-10-6-3-7-11-21)16-22(24)18-12-14-20(15-13-18)25(37,26(28,29)30)27(31,32)33/h2-15,22,37H,16-17H2,1H3,(H,34,36)/t22-,24+/m0/s1.
What are the key properties of (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide?
(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N,3-diphenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 153313921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).