(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one

C41H44Cl2F3N11O2 — CID 160713565

IUPAC(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one
SMILESCc1cn([C@H]2CCN(c3nnn(-c4ccc(Cl)cc4)c3C(C)C)C2=O)c(C)n1.Cc1nc(C(F)(F)F)cn1[C@H]1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C21H21ClF3N5O.C20H23ClN6O/c1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3;1-12(2)18-19(23-24-27(18)16-7-5-15(21)6-8-16)25-10-9-17(20(25)28)26-11-13(3)22-14(26)4/h4-7,10-12,16H,8-9H2,1-3H3;5-8,11-12,17H,9-10H2,1-4H3/t16-;17-/m00/s1
InChIKeyRSEDYYKTHUWVRO-KIIVKVTMSA-N
MW850.78 g/mol
LogP8.99
Rot. Bonds8

About (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one

(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one (PubChem CID 160713565) has the molecular formula C41H44Cl2F3N11O2 and a molecular weight of 850.78 g/mol. Its IUPAC name is (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one
PubChem CID160713565
Molecular FormulaC41H44Cl2F3N11O2
Molecular Weight850.78 g/mol
Exact Mass849.30
IUPAC Name(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one
SMILESCc1cn([C@H]2CCN(c3nnn(-c4ccc(Cl)cc4)c3C(C)C)C2=O)c(C)n1.Cc1nc(C(F)(F)F)cn1[C@H]1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C21H21ClF3N5O.C20H23ClN6O/c1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3;1-12(2)18-19(23-24-27(18)16-7-5-15(21)6-8-16)25-10-9-17(20(25)28)26-11-13(3)22-14(26)4/h4-7,10-12,16H,8-9H2,1-3H3;5-8,11-12,17H,9-10H2,1-4H3/t16-;17-/m00/s1
InChIKeyRSEDYYKTHUWVRO-KIIVKVTMSA-N
XLogP8.99
TPSA124.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.78
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one (CID 160713565) is (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one is Cc1cn([C@H]2CCN(c3nnn(-c4ccc(Cl)cc4)c3C(C)C)C2=O)c(C)n1.Cc1nc(C(F)(F)F)cn1[C@H]1CCN(c2cnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O.
What is the InChIKey of (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one?
The InChIKey is RSEDYYKTHUWVRO-KIIVKVTMSA-N. The full InChI is InChI=1S/C21H21ClF3N5O.C20H23ClN6O/c1-12(2)19-17(10-26-30(19)15-6-4-14(22)5-7-15)28-9-8-16(20(28)31)29-11-18(21(23,24)25)27-13(29)3;1-12(2)18-19(23-24-27(18)16-7-5-15(21)6-8-16)25-10-9-17(20(25)28)26-11-13(3)22-14(26)4/h4-7,10-12,16H,8-9H2,1-3H3;5-8,11-12,17H,9-10H2,1-4H3/t16-;17-/m00/s1.
What are the key properties of (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one?
(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one has a molecular weight of 850.78 g/mol, XLogP of 8.99, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-(2,4-dimethylimidazol-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 160713565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).