(3R,4R)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide

C28H25F7N2O2 — CID 142348826

IUPAC(3R,4R)-N-benzyl-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)NCc2ccccc2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H25F7N2O2/c1-25(20-11-13-22(29)14-12-20)17-37(24(38)36-15-18-5-3-2-4-6-18)16-23(25)19-7-9-21(10-8-19)26(39,27(30,31)32)28(33,34)35/h2-14,23,39H,15-17H2,1H3,(H,36,38)/t23-,25+/m1/s1
InChIKeyVZZQWPNMECGJBM-NOZRDPDXSA-N
MW554.51 g/mol
LogP6.40
Rot. Bonds5

About (3R,4R)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide

(3R,4R)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 142348826) has the molecular formula C28H25F7N2O2 and a molecular weight of 554.51 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-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(3R,4R)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID142348826
Molecular FormulaC28H25F7N2O2
Molecular Weight554.51 g/mol
Exact Mass554.18
IUPAC Name(3R,4R)-N-benzyl-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)NCc2ccccc2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H25F7N2O2/c1-25(20-11-13-22(29)14-12-20)17-37(24(38)36-15-18-5-3-2-4-6-18)16-23(25)19-7-9-21(10-8-19)26(39,27(30,31)32)28(33,34)35/h2-14,23,39H,15-17H2,1H3,(H,36,38)/t23-,25+/m1/s1
InChIKeyVZZQWPNMECGJBM-NOZRDPDXSA-N
XLogP6.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-N-benzyl-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 (3R,4R)-N-benzyl-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 (3R,4R)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide (CID 142348826) is (3R,4R)-N-benzyl-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 (3R,4R)-N-benzyl-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 (3R,4R)-N-benzyl-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)NCc2ccccc2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (3R,4R)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is VZZQWPNMECGJBM-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H25F7N2O2/c1-25(20-11-13-22(29)14-12-20)17-37(24(38)36-15-18-5-3-2-4-6-18)16-23(25)19-7-9-21(10-8-19)26(39,27(30,31)32)28(33,34)35/h2-14,23,39H,15-17H2,1H3,(H,36,38)/t23-,25+/m1/s1.
What are the key properties of (3R,4R)-N-benzyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
(3R,4R)-N-benzyl-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 554.51 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-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 142348826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).