1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C23H17F4N5O3 — CID 50898353

IUPAC1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc(F)cn1
InChIInChI=1S/C23H17F4N5O3/c1-14(20-11-4-16(24)12-28-20)34-22(33)30-17-5-2-15(3-6-17)21-29-13-32(31-21)18-7-9-19(10-8-18)35-23(25,26)27/h2-14H,1H3,(H,30,33)
InChIKeyPOTMXBZLSQSMAX-UHFFFAOYSA-N
MW487.41 g/mol
LogP5.68
Rot. Bonds6

About 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 50898353) has the molecular formula C23H17F4N5O3 and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
PubChem CID50898353
Molecular FormulaC23H17F4N5O3
Molecular Weight487.41 g/mol
Exact Mass487.13
IUPAC Name1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESCC(OC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc(F)cn1
InChIInChI=1S/C23H17F4N5O3/c1-14(20-11-4-16(24)12-28-20)34-22(33)30-17-5-2-15(3-6-17)21-29-13-32(31-21)18-7-9-19(10-8-18)35-23(25,26)27/h2-14H,1H3,(H,30,33)
InChIKeyPOTMXBZLSQSMAX-UHFFFAOYSA-N
XLogP5.68
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 162544337
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675094
1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88859077
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675107
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677342
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71488153
4-fluoro-3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677314
1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 137103862
O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate
CID 118675185

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 50898353) is 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc(F)cn1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The InChIKey is POTMXBZLSQSMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3/c1-14(20-11-4-16(24)12-28-20)34-22(33)30-17-5-2-15(3-6-17)21-29-13-32(31-21)18-7-9-19(10-8-18)35-23(25,26)27/h2-14H,1H3,(H,30,33).
What are the key properties of 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 487.41 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 50898353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).