[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone

C29H19F6N5O — CID 87716347

IUPAC[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C29H19F6N5O/c1-17-5-2-3-6-22(17)27(41)23-7-4-10-37-24(23)25-26(19-8-11-36-12-9-19)40(39-38-25)16-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35/h2-15H,16H2,1H3
InChIKeyDWCXEROJLYSNLG-UHFFFAOYSA-N
MW567.49 g/mol
LogP7.03
Rot. Bonds6

About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone

[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone (PubChem CID 87716347) has the molecular formula C29H19F6N5O and a molecular weight of 567.49 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone
PubChem CID87716347
Molecular FormulaC29H19F6N5O
Molecular Weight567.49 g/mol
Exact Mass567.15
IUPAC Name[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C29H19F6N5O/c1-17-5-2-3-6-22(17)27(41)23-7-4-10-37-24(23)25-26(19-8-11-36-12-9-19)40(39-38-25)16-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35/h2-15H,16H2,1H3
InChIKeyDWCXEROJLYSNLG-UHFFFAOYSA-N
XLogP7.03
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone (CID 87716347) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1.
What is the InChIKey of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone?
The InChIKey is DWCXEROJLYSNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F6N5O/c1-17-5-2-3-6-22(17)27(41)23-7-4-10-37-24(23)25-26(19-8-11-36-12-9-19)40(39-38-25)16-18-13-20(28(30,31)32)15-21(14-18)29(33,34)35/h2-15H,16H2,1H3.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone has a molecular weight of 567.49 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone is sourced from PubChem (CID 87716347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).