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

C25H27F7N2O2 — CID 149054054

IUPAC(3S,4S)-N-tert-butyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccc(F)cc2)C1
InChIInChI=1S/C25H27F7N2O2/c1-21(2,3)33-20(35)34-13-19(22(4,14-34)16-9-11-18(26)12-10-16)15-5-7-17(8-6-15)23(36,24(27,28)29)25(30,31)32/h5-12,19,36H,13-14H2,1-4H3,(H,33,35)/t19-,22+/m0/s1
InChIKeyQKJNUHDUWYDGIL-SIKLNZKXSA-N
MW520.49 g/mol
LogP6.00
Rot. Bonds3

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

(3S,4S)-N-tert-butyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide (PubChem CID 149054054) has the molecular formula C25H27F7N2O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is (3S,4S)-N-tert-butyl-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-tert-butyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
PubChem CID149054054
Molecular FormulaC25H27F7N2O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC Name(3S,4S)-N-tert-butyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccc(F)cc2)C1
InChIInChI=1S/C25H27F7N2O2/c1-21(2,3)33-20(35)34-13-19(22(4,14-34)16-9-11-18(26)12-10-16)15-5-7-17(8-6-15)23(36,24(27,28)29)25(30,31)32/h5-12,19,36H,13-14H2,1-4H3,(H,33,35)/t19-,22+/m0/s1
InChIKeyQKJNUHDUWYDGIL-SIKLNZKXSA-N
XLogP6.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-tert-butyl-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-tert-butyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide (CID 149054054) is (3S,4S)-N-tert-butyl-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-tert-butyl-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-tert-butyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide is CC(C)(C)NC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4S)-N-tert-butyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
The InChIKey is QKJNUHDUWYDGIL-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H27F7N2O2/c1-21(2,3)33-20(35)34-13-19(22(4,14-34)16-9-11-18(26)12-10-16)15-5-7-17(8-6-15)23(36,24(27,28)29)25(30,31)32/h5-12,19,36H,13-14H2,1-4H3,(H,33,35)/t19-,22+/m0/s1.
What are the key properties of (3S,4S)-N-tert-butyl-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide?
(3S,4S)-N-tert-butyl-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 520.49 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-tert-butyl-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 149054054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).