(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

C28H31F6N3O3 — CID 88954773

IUPAC(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1N1C[C@@](CN2CCOCC2C)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1=O
InChIInChI=1S/C28H31F6N3O3/c1-16-6-5-7-17(2)23(16)37-15-26(19(4)24(37)38,14-36-8-9-40-13-18(36)3)25(39)35-22-11-20(27(29,30)31)10-21(12-22)28(32,33)34/h5-7,10-12,18-19H,8-9,13-15H2,1-4H3,(H,35,39)/t18?,19?,26-/m1/s1
InChIKeyZHOAYVFGMQAQEN-LJLLCPEMSA-N
MW571.56 g/mol
LogP5.67
Rot. Bonds5

About (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 88954773) has the molecular formula C28H31F6N3O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID88954773
Molecular FormulaC28H31F6N3O3
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1N1C[C@@](CN2CCOCC2C)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1=O
InChIInChI=1S/C28H31F6N3O3/c1-16-6-5-7-17(2)23(16)37-15-26(19(4)24(37)38,14-36-8-9-40-13-18(36)3)25(39)35-22-11-20(27(29,30)31)10-21(12-22)28(32,33)34/h5-7,10-12,18-19H,8-9,13-15H2,1-4H3,(H,35,39)/t18?,19?,26-/m1/s1
InChIKeyZHOAYVFGMQAQEN-LJLLCPEMSA-N
XLogP5.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 88954773) is (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1cccc(C)c1N1C[C@@](CN2CCOCC2C)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C1=O.
What is the InChIKey of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZHOAYVFGMQAQEN-LJLLCPEMSA-N. The full InChI is InChI=1S/C28H31F6N3O3/c1-16-6-5-7-17(2)23(16)37-15-26(19(4)24(37)38,14-36-8-9-40-13-18(36)3)25(39)35-22-11-20(27(29,30)31)10-21(12-22)28(32,33)34/h5-7,10-12,18-19H,8-9,13-15H2,1-4H3,(H,35,39)/t18?,19?,26-/m1/s1.
What are the key properties of (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 88954773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).