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

C29H24F7N3O2 — CID 162655595

IUPAC(3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccc(C#N)cc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H24F7N3O2/c1-26(21-10-12-23(30)13-11-21)17-39(25(40)38-15-19-4-2-18(14-37)3-5-19)16-24(26)20-6-8-22(9-7-20)27(41,28(31,32)33)29(34,35)36/h2-13,24,41H,15-17H2,1H3,(H,38,40)/t24-,26+/m0/s1
InChIKeyIXYVFFSLTDHRCY-AZGAKELHSA-N
MW579.52 g/mol
LogP6.28
Rot. Bonds5

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

(3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 162655595) has the molecular formula C29H24F7N3O2 and a molecular weight of 579.52 g/mol. Its IUPAC name is (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID162655595
Molecular FormulaC29H24F7N3O2
Molecular Weight579.52 g/mol
Exact Mass579.18
IUPAC Name(3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccc(C#N)cc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H24F7N3O2/c1-26(21-10-12-23(30)13-11-21)17-39(25(40)38-15-19-4-2-18(14-37)3-5-19)16-24(26)20-6-8-22(9-7-20)27(41,28(31,32)33)29(34,35)36/h2-13,24,41H,15-17H2,1H3,(H,38,40)/t24-,26+/m0/s1
InChIKeyIXYVFFSLTDHRCY-AZGAKELHSA-N
XLogP6.28
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide (CID 162655595) is (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide is C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccc(C#N)cc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is IXYVFFSLTDHRCY-AZGAKELHSA-N. The full InChI is InChI=1S/C29H24F7N3O2/c1-26(21-10-12-23(30)13-11-21)17-39(25(40)38-15-19-4-2-18(14-37)3-5-19)16-24(26)20-6-8-22(9-7-20)27(41,28(31,32)33)29(34,35)36/h2-13,24,41H,15-17H2,1H3,(H,38,40)/t24-,26+/m0/s1.
What are the key properties of (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
(3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 579.52 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(4-cyanophenyl)methyl]-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 162655595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).