(4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C25H27F3N4O6 — CID 123159263

IUPAC(4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESCCOC1CC(OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)OC(C)C1OC
InChIInChI=1S/C25H27F3N4O6/c1-4-35-20-13-21(36-15(2)22(20)34-3)37-24(33)30-17-7-5-16(6-8-17)23-29-14-32(31-23)18-9-11-19(12-10-18)38-25(26,27)28/h5-12,14-15,20-22H,4,13H2,1-3H3,(H,30,33)
InChIKeyPXNAOJCSHJFBOU-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.94
Rot. Bonds8

About (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

(4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 123159263) has the molecular formula C25H27F3N4O6 and a molecular weight of 536.51 g/mol. Its IUPAC name is (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name(4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
PubChem CID123159263
Molecular FormulaC25H27F3N4O6
Molecular Weight536.51 g/mol
Exact Mass536.19
IUPAC Name(4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESCCOC1CC(OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)OC(C)C1OC
InChIInChI=1S/C25H27F3N4O6/c1-4-35-20-13-21(36-15(2)22(20)34-3)37-24(33)30-17-7-5-16(6-8-17)23-29-14-32(31-23)18-9-11-19(12-10-18)38-25(26,27)28/h5-12,14-15,20-22H,4,13H2,1-3H3,(H,30,33)
InChIKeyPXNAOJCSHJFBOU-UHFFFAOYSA-N
XLogP4.94
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 122576484
[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 122576640
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]phenyl]carbamate
CID 130332303
[(2S,3R,4R,5S,6S)-3,5-dimethoxy-6-methyl-4-propoxyoxan-2-yl] N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 90440482
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyacetamide
CID 56848036
[(2S,3R,4R,5R)-4-ethoxy-3,5-dimethoxy-6,6-dimethyloxan-2-yl] N-[2-bromo-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 162545854
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]phenyl]carbamate
CID 122576444
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[3-methyl-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]phenyl]carbamate
CID 163211324
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
methyl 4-[N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxycarbonyl-4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]anilino]-4-oxobutanoate
CID 87430423

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The IUPAC name of (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 123159263) is (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.
What is the SMILES notation for (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The canonical SMILES for (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is CCOC1CC(OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)OC(C)C1OC.
What is the InChIKey of (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The InChIKey is PXNAOJCSHJFBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O6/c1-4-35-20-13-21(36-15(2)22(20)34-3)37-24(33)30-17-7-5-16(6-8-17)23-29-14-32(31-23)18-9-11-19(12-10-18)38-25(26,27)28/h5-12,14-15,20-22H,4,13H2,1-3H3,(H,30,33).
What are the key properties of (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
(4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 536.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 123159263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).