(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide

C24H25F6N3O2 — CID 147974959

IUPAC(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]1(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C24H25F6N3O2/c25-23(26,27)18-13-19(24(28,29)30)15-20(14-18)31-21(34)33-8-4-7-22(33,17-5-2-1-3-6-17)16-32-9-11-35-12-10-32/h1-3,5-6,13-15H,4,7-12,16H2,(H,31,34)/t22-/m1/s1
InChIKeyISCFDZOXPIZGBU-JOCHJYFZSA-N
MW501.47 g/mol
LogP5.58
Rot. Bonds4

About (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide

(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide (PubChem CID 147974959) has the molecular formula C24H25F6N3O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide
PubChem CID147974959
Molecular FormulaC24H25F6N3O2
Molecular Weight501.47 g/mol
Exact Mass501.19
IUPAC Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]1(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C24H25F6N3O2/c25-23(26,27)18-13-19(24(28,29)30)15-20(14-18)31-21(34)33-8-4-7-22(33,17-5-2-1-3-6-17)16-32-9-11-35-12-10-32/h1-3,5-6,13-15H,4,7-12,16H2,(H,31,34)/t22-/m1/s1
InChIKeyISCFDZOXPIZGBU-JOCHJYFZSA-N
XLogP5.58
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide (CID 147974959) is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]1(CN1CCOCC1)c1ccccc1.
What is the InChIKey of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide?
The InChIKey is ISCFDZOXPIZGBU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25F6N3O2/c25-23(26,27)18-13-19(24(28,29)30)15-20(14-18)31-21(34)33-8-4-7-22(33,17-5-2-1-3-6-17)16-32-9-11-35-12-10-32/h1-3,5-6,13-15H,4,7-12,16H2,(H,31,34)/t22-/m1/s1.
What are the key properties of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide?
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 147974959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).