[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol

C27H27F4N5O3 — CID 164719124

IUPAC[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cn(CC3CC3)nn2)cc1
InChIInChI=1S/C27H27F4N5O3/c1-16(39-15-18-5-8-20(38-2)9-6-18)21-11-19(28)7-10-23(21)36-24(12-25(33-36)27(29,30)31)26(37)22-14-35(34-32-22)13-17-3-4-17/h5-12,14,16-17,26,37H,3-4,13,15H2,1-2H3/t16-,26?/m1/s1
InChIKeyBHGTVSBLKPDMEC-DIERRCTGSA-N
MW545.54 g/mol
LogP5.40
Rot. Bonds10

About [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol

[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol (PubChem CID 164719124) has the molecular formula C27H27F4N5O3 and a molecular weight of 545.54 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
PubChem CID164719124
Molecular FormulaC27H27F4N5O3
Molecular Weight545.54 g/mol
Exact Mass545.21
IUPAC Name[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cn(CC3CC3)nn2)cc1
InChIInChI=1S/C27H27F4N5O3/c1-16(39-15-18-5-8-20(38-2)9-6-18)21-11-19(28)7-10-23(21)36-24(12-25(33-36)27(29,30)31)26(37)22-14-35(34-32-22)13-17-3-4-17/h5-12,14,16-17,26,37H,3-4,13,15H2,1-2H3/t16-,26?/m1/s1
InChIKeyBHGTVSBLKPDMEC-DIERRCTGSA-N
XLogP5.40
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol (CID 164719124) is [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cn(CC3CC3)nn2)cc1.
What is the InChIKey of [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The InChIKey is BHGTVSBLKPDMEC-DIERRCTGSA-N. The full InChI is InChI=1S/C27H27F4N5O3/c1-16(39-15-18-5-8-20(38-2)9-6-18)21-11-19(28)7-10-23(21)36-24(12-25(33-36)27(29,30)31)26(37)22-14-35(34-32-22)13-17-3-4-17/h5-12,14,16-17,26,37H,3-4,13,15H2,1-2H3/t16-,26?/m1/s1.
What are the key properties of [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol?
[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol has a molecular weight of 545.54 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol is sourced from PubChem (CID 164719124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).