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

C29H27F7N2O3 — CID 134506901

IUPAC(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H27F7N2O3/c1-26(20-9-11-22(30)12-10-20)17-38(25(39)37-15-18-3-13-23(41-2)14-4-18)16-24(26)19-5-7-21(8-6-19)27(40,28(31,32)33)29(34,35)36/h3-14,24,40H,15-17H2,1-2H3,(H,37,39)/t24-,26+/m0/s1
InChIKeyZJWOHCMGUADUFY-AZGAKELHSA-N
MW584.53 g/mol
LogP6.41
Rot. Bonds6

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

(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 134506901) has the molecular formula C29H27F7N2O3 and a molecular weight of 584.53 g/mol. Its IUPAC name is (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID134506901
Molecular FormulaC29H27F7N2O3
Molecular Weight584.53 g/mol
Exact Mass584.19
IUPAC Name(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H27F7N2O3/c1-26(20-9-11-22(30)12-10-20)17-38(25(39)37-15-18-3-13-23(41-2)14-4-18)16-24(26)19-5-7-21(8-6-19)27(40,28(31,32)33)29(34,35)36/h3-14,24,40H,15-17H2,1-2H3,(H,37,39)/t24-,26+/m0/s1
InChIKeyZJWOHCMGUADUFY-AZGAKELHSA-N
XLogP6.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide (CID 134506901) is (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide is COc1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is ZJWOHCMGUADUFY-AZGAKELHSA-N. The full InChI is InChI=1S/C29H27F7N2O3/c1-26(20-9-11-22(30)12-10-20)17-38(25(39)37-15-18-3-13-23(41-2)14-4-18)16-24(26)19-5-7-21(8-6-19)27(40,28(31,32)33)29(34,35)36/h3-14,24,40H,15-17H2,1-2H3,(H,37,39)/t24-,26+/m0/s1.
What are the key properties of (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide?
(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide has a molecular weight of 584.53 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 134506901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).