(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

C27H24F7N3O2 — CID 153313919

IUPAC(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2cccnc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H24F7N3O2/c1-24(19-8-10-21(28)11-9-19)16-37(23(38)36-14-17-3-2-12-35-13-17)15-22(24)18-4-6-20(7-5-18)25(39,26(29,30)31)27(32,33)34/h2-13,22,39H,14-16H2,1H3,(H,36,38)/t22-,24+/m0/s1
InChIKeyWUAJZLMZDSIAEL-LADGPHEKSA-N
MW555.49 g/mol
LogP5.80
Rot. Bonds5

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

(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 153313919) has the molecular formula C27H24F7N3O2 and a molecular weight of 555.49 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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID153313919
Molecular FormulaC27H24F7N3O2
Molecular Weight555.49 g/mol
Exact Mass555.18
IUPAC Name(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2cccnc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H24F7N3O2/c1-24(19-8-10-21(28)11-9-19)16-37(23(38)36-14-17-3-2-12-35-13-17)15-22(24)18-4-6-20(7-5-18)25(39,26(29,30)31)27(32,33)34/h2-13,22,39H,14-16H2,1H3,(H,36,38)/t22-,24+/m0/s1
InChIKeyWUAJZLMZDSIAEL-LADGPHEKSA-N
XLogP5.80
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide (CID 153313919) is (3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide is C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2cccnc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is WUAJZLMZDSIAEL-LADGPHEKSA-N. The full InChI is InChI=1S/C27H24F7N3O2/c1-24(19-8-10-21(28)11-9-19)16-37(23(38)36-14-17-3-2-12-35-13-17)15-22(24)18-4-6-20(7-5-18)25(39,26(29,30)31)27(32,33)34/h2-13,22,39H,14-16H2,1H3,(H,36,38)/t22-,24+/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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide?
(3S,4S)-3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 555.49 g/mol, XLogP of 5.80, 5 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]-3-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 153313919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).