1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one

C27H18ClF6N5O2 — CID 87937401

IUPAC1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one
SMILESO=C1CC(c2ccccc2Cl)N(C(=O)c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2cccnc2)C1
InChIInChI=1S/C27H18ClF6N5O2/c28-21-6-2-1-5-20(21)22-11-19(40)14-38(22)25(41)23-24(16-4-3-7-35-12-16)39(37-36-23)13-15-8-17(26(29,30)31)10-18(9-15)27(32,33)34/h1-10,12,22H,11,13-14H2
InChIKeySLWLBOXRXXANPK-UHFFFAOYSA-N
MW593.92 g/mol
LogP6.24
Rot. Bonds5

About 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one

1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one (PubChem CID 87937401) has the molecular formula C27H18ClF6N5O2 and a molecular weight of 593.92 g/mol. Its IUPAC name is 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one.

Molecular Properties

Compound Name1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one
PubChem CID87937401
Molecular FormulaC27H18ClF6N5O2
Molecular Weight593.92 g/mol
Exact Mass593.11
IUPAC Name1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one
SMILESO=C1CC(c2ccccc2Cl)N(C(=O)c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2cccnc2)C1
InChIInChI=1S/C27H18ClF6N5O2/c28-21-6-2-1-5-20(21)22-11-19(40)14-38(22)25(41)23-24(16-4-3-7-35-12-16)39(37-36-23)13-15-8-17(26(29,30)31)10-18(9-15)27(32,33)34/h1-10,12,22H,11,13-14H2
InChIKeySLWLBOXRXXANPK-UHFFFAOYSA-N
XLogP6.24
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.92
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one?
The IUPAC name of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one (CID 87937401) is 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one.
What is the SMILES notation for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one?
The canonical SMILES for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one is O=C1CC(c2ccccc2Cl)N(C(=O)c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2cccnc2)C1.
What is the InChIKey of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one?
The InChIKey is SLWLBOXRXXANPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF6N5O2/c28-21-6-2-1-5-20(21)22-11-19(40)14-38(22)25(41)23-24(16-4-3-7-35-12-16)39(37-36-23)13-15-8-17(26(29,30)31)10-18(9-15)27(32,33)34/h1-10,12,22H,11,13-14H2.
What are the key properties of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one?
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one has a molecular weight of 593.92 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carbonyl]-5-(2-chlorophenyl)pyrrolidin-3-one is sourced from PubChem (CID 87937401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).