[2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol

C28H18ClF6N5O — CID 87985085

IUPAC[2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol
SMILESOC(c1ccccc1Cl)c1cccnc1-c1cn(-c2ccc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)nn1
InChIInChI=1S/C28H18ClF6N5O/c29-23-6-2-1-4-21(23)26(41)22-5-3-9-36-25(22)24-15-40(39-38-24)20-8-7-19(37-14-20)12-16-10-17(27(30,31)32)13-18(11-16)28(33,34)35/h1-11,13-15,26,41H,12H2
InChIKeyNGHWTFMOYVKYTI-UHFFFAOYSA-N
MW589.93 g/mol
LogP7.09
Rot. Bonds6

About [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol

[2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol (PubChem CID 87985085) has the molecular formula C28H18ClF6N5O and a molecular weight of 589.93 g/mol. Its IUPAC name is [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol.

Molecular Properties

Compound Name[2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol
PubChem CID87985085
Molecular FormulaC28H18ClF6N5O
Molecular Weight589.93 g/mol
Exact Mass589.11
IUPAC Name[2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol
SMILESOC(c1ccccc1Cl)c1cccnc1-c1cn(-c2ccc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)nn1
InChIInChI=1S/C28H18ClF6N5O/c29-23-6-2-1-4-21(23)26(41)22-5-3-9-36-25(22)24-15-40(39-38-24)20-8-7-19(37-14-20)12-16-10-17(27(30,31)32)13-18(11-16)28(33,34)35/h1-11,13-15,26,41H,12H2
InChIKeyNGHWTFMOYVKYTI-UHFFFAOYSA-N
XLogP7.09
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.93
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol?
The IUPAC name of [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol (CID 87985085) is [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol.
What is the SMILES notation for [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol?
The canonical SMILES for [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol is OC(c1ccccc1Cl)c1cccnc1-c1cn(-c2ccc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2)nn1.
What is the InChIKey of [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol?
The InChIKey is NGHWTFMOYVKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF6N5O/c29-23-6-2-1-4-21(23)26(41)22-5-3-9-36-25(22)24-15-40(39-38-24)20-8-7-19(37-14-20)12-16-10-17(27(30,31)32)13-18(11-16)28(33,34)35/h1-11,13-15,26,41H,12H2.
What are the key properties of [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol?
[2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol has a molecular weight of 589.93 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-pyridinyl]triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanol is sourced from PubChem (CID 87985085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).