[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate

C21H22F6N4O4 — CID 176766140

IUPAC[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate
SMILESCNC(=O)O[C@H](c1nc2c(F)c(CN3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H22F6N4O4/c1-28-19(33)35-16(10-4-6-20(23,24)7-5-10)17-30-15-12(34-17)3-2-11(14(15)22)8-31-9-13(21(25,26)27)29-18(31)32/h2-3,10,13,16H,4-9H2,1H3,(H,28,33)(H,29,32)/t13-,16-/m0/s1
InChIKeyGDTJOCQJLVPBIQ-BBRMVZONSA-N
MW508.42 g/mol
LogP4.65
Rot. Bonds5

About [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate

[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate (PubChem CID 176766140) has the molecular formula C21H22F6N4O4 and a molecular weight of 508.42 g/mol. Its IUPAC name is [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate.

Molecular Properties

Compound Name[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate
PubChem CID176766140
Molecular FormulaC21H22F6N4O4
Molecular Weight508.42 g/mol
Exact Mass508.15
IUPAC Name[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate
SMILESCNC(=O)O[C@H](c1nc2c(F)c(CN3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H22F6N4O4/c1-28-19(33)35-16(10-4-6-20(23,24)7-5-10)17-30-15-12(34-17)3-2-11(14(15)22)8-31-9-13(21(25,26)27)29-18(31)32/h2-3,10,13,16H,4-9H2,1H3,(H,28,33)(H,29,32)/t13-,16-/m0/s1
InChIKeyGDTJOCQJLVPBIQ-BBRMVZONSA-N
XLogP4.65
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate?
The IUPAC name of [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate (CID 176766140) is [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate.
What is the SMILES notation for [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate?
The canonical SMILES for [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate is CNC(=O)O[C@H](c1nc2c(F)c(CN3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1.
What is the InChIKey of [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate?
The InChIKey is GDTJOCQJLVPBIQ-BBRMVZONSA-N. The full InChI is InChI=1S/C21H22F6N4O4/c1-28-19(33)35-16(10-4-6-20(23,24)7-5-10)17-30-15-12(34-17)3-2-11(14(15)22)8-31-9-13(21(25,26)27)29-18(31)32/h2-3,10,13,16H,4-9H2,1H3,(H,28,33)(H,29,32)/t13-,16-/m0/s1.
What are the key properties of [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate?
[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate has a molecular weight of 508.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate is sourced from PubChem (CID 176766140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).