[(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

C27H30BrF3N4O7 — CID 162545854

IUPAC[(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
SMILESCCO[C@@H]1C(OC)C(C)(C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2Br)[C@@H]1OC
InChIInChI=1S/C27H30BrF3N4O7/c1-6-39-20-21(37-4)24(42-26(2,3)22(20)38-5)40-25(36)33-19-12-7-15(13-18(19)28)23-32-14-35(34-23)16-8-10-17(11-9-16)41-27(29,30)31/h7-14,20-22,24H,6H2,1-5H3,(H,33,36)/t20-,21+,22?,24+/m0/s1
InChIKeyVDUMKSRZWZOXNE-ZYXZECGJSA-N
MW659.46 g/mol
LogP5.71
Rot. Bonds9

About [(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

[(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 (PubChem CID 162545854) has the molecular formula C27H30BrF3N4O7 and a molecular weight of 659.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162545854
Molecular FormulaC27H30BrF3N4O7
Molecular Weight659.46 g/mol
Exact Mass658.12
IUPAC Name[(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
SMILESCCO[C@@H]1C(OC)C(C)(C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2Br)[C@@H]1OC
InChIInChI=1S/C27H30BrF3N4O7/c1-6-39-20-21(37-4)24(42-26(2,3)22(20)38-5)40-25(36)33-19-12-7-15(13-18(19)28)23-32-14-35(34-23)16-8-10-17(11-9-16)41-27(29,30)31/h7-14,20-22,24H,6H2,1-5H3,(H,33,36)/t20-,21+,22?,24+/m0/s1
InChIKeyVDUMKSRZWZOXNE-ZYXZECGJSA-N
XLogP5.71
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(4-ethoxy-5-methoxy-6-methyloxan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 123159263
[(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
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine
CID 122576608
[2-ethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]thiourea
CID 151878219
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,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
methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate
CID 155296479
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCO[C@@H]1C(OC)C(C)(C)O[C@@H](OC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2Br)[C@@H]1OC.
What is the InChIKey of [(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?
The InChIKey is VDUMKSRZWZOXNE-ZYXZECGJSA-N. The full InChI is InChI=1S/C27H30BrF3N4O7/c1-6-39-20-21(37-4)24(42-26(2,3)22(20)38-5)40-25(36)33-19-12-7-15(13-18(19)28)23-32-14-35(34-23)16-8-10-17(11-9-16)41-27(29,30)31/h7-14,20-22,24H,6H2,1-5H3,(H,33,36)/t20-,21+,22?,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 659.46 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162545854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).