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

C26H29F6N3O2 — CID 148656479

IUPAC(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@](CN2CCOCC2)(c2ccccc2)C1
InChIInChI=1S/C26H29F6N3O2/c1-23(2)15-24(18-6-4-3-5-7-18,17-34-8-10-37-11-9-34)35(16-23)22(36)33-21-13-19(25(27,28)29)12-20(14-21)26(30,31)32/h3-7,12-14H,8-11,15-17H2,1-2H3,(H,33,36)/t24-/m1/s1
InChIKeyNMYBZQUKLDQZTJ-XMMPIXPASA-N
MW529.53 g/mol
LogP6.22
Rot. Bonds4

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

(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide (PubChem CID 148656479) has the molecular formula C26H29F6N3O2 and a molecular weight of 529.53 g/mol. Its IUPAC name is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide
PubChem CID148656479
Molecular FormulaC26H29F6N3O2
Molecular Weight529.53 g/mol
Exact Mass529.22
IUPAC Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@](CN2CCOCC2)(c2ccccc2)C1
InChIInChI=1S/C26H29F6N3O2/c1-23(2)15-24(18-6-4-3-5-7-18,17-34-8-10-37-11-9-34)35(16-23)22(36)33-21-13-19(25(27,28)29)12-20(14-21)26(30,31)32/h3-7,12-14H,8-11,15-17H2,1-2H3,(H,33,36)/t24-/m1/s1
InChIKeyNMYBZQUKLDQZTJ-XMMPIXPASA-N
XLogP6.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.22
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-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide (CID 148656479) is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide is CC1(C)CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@](CN2CCOCC2)(c2ccccc2)C1.
What is the InChIKey of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide?
The InChIKey is NMYBZQUKLDQZTJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29F6N3O2/c1-23(2)15-24(18-6-4-3-5-7-18,17-34-8-10-37-11-9-34)35(16-23)22(36)33-21-13-19(25(27,28)29)12-20(14-21)26(30,31)32/h3-7,12-14H,8-11,15-17H2,1-2H3,(H,33,36)/t24-/m1/s1.
What are the key properties of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide?
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 6.22, 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-(morpholin-4-ylmethyl)-2-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 148656479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).