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

C20H20ClF3N6O — CID 90205926

IUPAC(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@H]1CCN(c2nnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C20H20ClF3N6O/c1-11(2)17-18(26-27-30(17)14-6-4-13(21)5-7-14)28-9-8-15(19(28)31)29-10-16(20(22,23)24)25-12(29)3/h4-7,10-11,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyBHWCJEGTZNCBDS-HNNXBMFYSA-N
MW452.87 g/mol
LogP4.55
Rot. Bonds4

About (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-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-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (PubChem CID 90205926) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
PubChem CID90205926
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@H]1CCN(c2nnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C20H20ClF3N6O/c1-11(2)17-18(26-27-30(17)14-6-4-13(21)5-7-14)28-9-8-15(19(28)31)29-10-16(20(22,23)24)25-12(29)3/h4-7,10-11,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyBHWCJEGTZNCBDS-HNNXBMFYSA-N
XLogP4.55
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (CID 90205926) is (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is Cc1nc(C(F)(F)F)cn1[C@H]1CCN(c2nnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O.
What is the InChIKey of (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The InChIKey is BHWCJEGTZNCBDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-11(2)17-18(26-27-30(17)14-6-4-13(21)5-7-14)28-9-8-15(19(28)31)29-10-16(20(22,23)24)25-12(29)3/h4-7,10-11,15H,8-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-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-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one has a molecular weight of 452.87 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 90205926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).