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

C27H31F6N3O2 — CID 166442807

IUPAC(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc([C@]2(CN3CCOCC3)CC(C)(C)CN2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H31F6N3O2/c1-18-4-6-19(7-5-18)25(17-35-8-10-38-11-9-35)15-24(2,3)16-36(25)23(37)34-22-13-20(26(28,29)30)12-21(14-22)27(31,32)33/h4-7,12-14H,8-11,15-17H2,1-3H3,(H,34,37)/t25-/m1/s1
InChIKeyZGLYSRDRYNUGIR-RUZDIDTESA-N
MW543.55 g/mol
LogP6.52
Rot. Bonds4

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

(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 166442807) has the molecular formula C27H31F6N3O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID166442807
Molecular FormulaC27H31F6N3O2
Molecular Weight543.55 g/mol
Exact Mass543.23
IUPAC Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc([C@]2(CN3CCOCC3)CC(C)(C)CN2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H31F6N3O2/c1-18-4-6-19(7-5-18)25(17-35-8-10-38-11-9-35)15-24(2,3)16-36(25)23(37)34-22-13-20(26(28,29)30)12-21(14-22)27(31,32)33/h4-7,12-14H,8-11,15-17H2,1-3H3,(H,34,37)/t25-/m1/s1
InChIKeyZGLYSRDRYNUGIR-RUZDIDTESA-N
XLogP6.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.52
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]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide (CID 166442807) is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide is Cc1ccc([C@]2(CN3CCOCC3)CC(C)(C)CN2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZGLYSRDRYNUGIR-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31F6N3O2/c1-18-4-6-19(7-5-18)25(17-35-8-10-38-11-9-35)15-24(2,3)16-36(25)23(37)34-22-13-20(26(28,29)30)12-21(14-22)27(31,32)33/h4-7,12-14H,8-11,15-17H2,1-3H3,(H,34,37)/t25-/m1/s1.
What are the key properties of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 6.52, 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]-4,4-dimethyl-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 166442807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).