(3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C28H19F3N4O3 — CID 50913061

IUPAC(3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H19F3N4O3/c29-28(30,31)38-24-15-13-23(14-16-24)35-18-32-26(34-35)20-9-11-22(12-10-20)33-27(36)37-25-8-4-7-21(17-25)19-5-2-1-3-6-19/h1-18H,(H,33,36)
InChIKeyWEYZJCLTSBMVPR-UHFFFAOYSA-N
MW516.48 g/mol
LogP7.11
Rot. Bonds6

About (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

(3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 50913061) has the molecular formula C28H19F3N4O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name(3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
PubChem CID50913061
Molecular FormulaC28H19F3N4O3
Molecular Weight516.48 g/mol
Exact Mass516.14
IUPAC Name(3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H19F3N4O3/c29-28(30,31)38-24-15-13-23(14-16-24)35-18-32-26(34-35)20-9-11-22(12-10-20)33-27(36)37-25-8-4-7-21(17-25)19-5-2-1-3-6-19/h1-18H,(H,33,36)
InChIKeyWEYZJCLTSBMVPR-UHFFFAOYSA-N
XLogP7.11
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44230219
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CID 50913059
CID 50913059
CID 50913060
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CID 50916183
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CID 57824490
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CID 66968768
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CID 66969073
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CID 66969074
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CID 66969086

Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The IUPAC name of (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 50913061) is (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.
What is the SMILES notation for (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The canonical SMILES for (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Oc1cccc(-c2ccccc2)c1.
What is the InChIKey of (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The InChIKey is WEYZJCLTSBMVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3/c29-28(30,31)38-24-15-13-23(14-16-24)35-18-32-26(34-35)20-9-11-22(12-10-20)33-27(36)37-25-8-4-7-21(17-25)19-5-2-1-3-6-19/h1-18H,(H,33,36).
What are the key properties of (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
(3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 516.48 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylphenyl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 50913061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).