[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate

C27H31F3N2O7 — CID 122576646

IUPAC[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(C3=NOC(c4ccc(C(F)(F)F)cc4)C3)cc2)[C@@H]1OC
InChIInChI=1S/C27H31F3N2O7/c1-5-36-23-22(34-3)15(2)37-25(24(23)35-4)38-26(33)31-19-12-8-16(9-13-19)20-14-21(39-32-20)17-6-10-18(11-7-17)27(28,29)30/h6-13,15,21-25H,5,14H2,1-4H3,(H,31,33)/t15-,21?,22-,23+,24+,25-/m0/s1
InChIKeyZSYCDRWPJZEZLV-GZFCQKBTSA-N
MW552.55 g/mol
LogP5.30
Rot. Bonds8

About [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate

[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate (PubChem CID 122576646) has the molecular formula C27H31F3N2O7 and a molecular weight of 552.55 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate
PubChem CID122576646
Molecular FormulaC27H31F3N2O7
Molecular Weight552.55 g/mol
Exact Mass552.21
IUPAC Name[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(C3=NOC(c4ccc(C(F)(F)F)cc4)C3)cc2)[C@@H]1OC
InChIInChI=1S/C27H31F3N2O7/c1-5-36-23-22(34-3)15(2)37-25(24(23)35-4)38-26(33)31-19-12-8-16(9-13-19)20-14-21(39-32-20)17-6-10-18(11-7-17)27(28,29)30/h6-13,15,21-25H,5,14H2,1-4H3,(H,31,33)/t15-,21?,22-,23+,24+,25-/m0/s1
InChIKeyZSYCDRWPJZEZLV-GZFCQKBTSA-N
XLogP5.30
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate with MolForge

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Related Compounds

[(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
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]carbamate
CID 59441480
[(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
[(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)-3,4,5-trimethoxy-6-methyloxan-2-yl] N-[4-[6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamate
CID 122576472
[(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-(1,1,2,2,3,3,3-heptafluoropropoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 122576640
4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]aniline
CID 66968517
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 22064077
3-(furan-3-yl)-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
CID 53247691
[(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
(2S,3S,5S,6R)-4-ethoxy-3,5-dimethoxy-2,6-dimethyloxane
CID 163737733

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate (CID 122576646) is [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC(=O)Nc2ccc(C3=NOC(c4ccc(C(F)(F)F)cc4)C3)cc2)[C@@H]1OC.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate?
The InChIKey is ZSYCDRWPJZEZLV-GZFCQKBTSA-N. The full InChI is InChI=1S/C27H31F3N2O7/c1-5-36-23-22(34-3)15(2)37-25(24(23)35-4)38-26(33)31-19-12-8-16(9-13-19)20-14-21(39-32-20)17-6-10-18(11-7-17)27(28,29)30/h6-13,15,21-25H,5,14H2,1-4H3,(H,31,33)/t15-,21?,22-,23+,24+,25-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate?
[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate has a molecular weight of 552.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl] N-[4-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 122576646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).