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

C28H17F6N5O — CID 10239744

IUPAC[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C28H17F6N5O/c29-27(30,31)20-13-17(14-21(15-20)28(32,33)34)16-39-25(18-8-11-35-12-9-18)24(37-38-39)23-22(7-4-10-36-23)26(40)19-5-2-1-3-6-19/h1-15H,16H2
InChIKeyDKHLRIALSSMNMH-UHFFFAOYSA-N
MW553.47 g/mol
LogP6.72
Rot. Bonds6

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

[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone (PubChem CID 10239744) has the molecular formula C28H17F6N5O and a molecular weight of 553.47 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone
PubChem CID10239744
Molecular FormulaC28H17F6N5O
Molecular Weight553.47 g/mol
Exact Mass553.13
IUPAC Name[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1
InChIInChI=1S/C28H17F6N5O/c29-27(30,31)20-13-17(14-21(15-20)28(32,33)34)16-39-25(18-8-11-35-12-9-18)24(37-38-39)23-22(7-4-10-36-23)26(40)19-5-2-1-3-6-19/h1-15H,16H2
InChIKeyDKHLRIALSSMNMH-UHFFFAOYSA-N
XLogP6.72
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tradipitant
CID 9916461
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593
5-(3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6-phenylnicotinamide
CID 118392439
6-[5-[[2-Fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridin-3-yl]pyridine-3-carboxamide
CID 118411511
(4-Benzylpiperazin-1-yl)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 16329231
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)propan-1-one
CID 45484897
Phenyl-[4-[5-(4-pyridin-3-yltriazol-1-yl)pentyl]piperidin-1-yl]methanone
CID 73356544
N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(triazol-2-yl)benzamide
CID 145967701
2-benzyl-6-(1-methyltriazol-4-yl)-N-(3-piperidin-4-ylpropyl)pyridine-4-carboxamide
CID 164613224
2-Benzyl-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164614550
2-benzyl-N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164624908
1-[4-[4-(1-Benzyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 16314556

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]-phenylmethanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone (CID 10239744) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone is O=C(c1ccccc1)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]-phenylmethanone?
The InChIKey is DKHLRIALSSMNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F6N5O/c29-27(30,31)20-13-17(14-21(15-20)28(32,33)34)16-39-25(18-8-11-35-12-9-18)24(37-38-39)23-22(7-4-10-36-23)26(40)19-5-2-1-3-6-19/h1-15H,16H2.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone has a molecular weight of 553.47 g/mol, XLogP of 6.72, 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]-phenylmethanone is sourced from PubChem (CID 10239744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).