3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C29H27ClF6N2O2 — CID 155402337

IUPAC3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C29H27ClF6N2O2/c1-38-22(10-24(37-38)29(34,35)36)19-3-5-23(40-14-27-11-15-6-16(12-27)8-17(7-15)13-27)25(26(19)39)18-2-4-21(30)20(9-18)28(31,32)33/h2-5,9-10,15-17,39H,6-8,11-14H2,1H3
InChIKeyHKXXJRQKRSTEAG-UHFFFAOYSA-N
MW584.99 g/mol
LogP8.75
Rot. Bonds5

About 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 155402337) has the molecular formula C29H27ClF6N2O2 and a molecular weight of 584.99 g/mol. Its IUPAC name is 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID155402337
Molecular FormulaC29H27ClF6N2O2
Molecular Weight584.99 g/mol
Exact Mass584.17
IUPAC Name3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C29H27ClF6N2O2/c1-38-22(10-24(37-38)29(34,35)36)19-3-5-23(40-14-27-11-15-6-16(12-27)8-17(7-15)13-27)25(26(19)39)18-2-4-21(30)20(9-18)28(31,32)33/h2-5,9-10,15-17,39H,6-8,11-14H2,1H3
InChIKeyHKXXJRQKRSTEAG-UHFFFAOYSA-N
XLogP8.75
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 155402337) is 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is HKXXJRQKRSTEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF6N2O2/c1-38-22(10-24(37-38)29(34,35)36)19-3-5-23(40-14-27-11-15-6-16(12-27)8-17(7-15)13-27)25(26(19)39)18-2-4-21(30)20(9-18)28(31,32)33/h2-5,9-10,15-17,39H,6-8,11-14H2,1H3.
What are the key properties of 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 584.99 g/mol, XLogP of 8.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethoxy)-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 155402337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).