[3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate

C20H17ClF6N2O3 — CID 123166052

IUPAC[3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)c(F)c1)OC(CN1CCOC(c2ccc(F)c(F)c2)C1)C(F)(F)F
InChIInChI=1S/C20H17ClF6N2O3/c21-13-3-2-12(8-15(13)23)28-19(30)32-18(20(25,26)27)10-29-5-6-31-17(9-29)11-1-4-14(22)16(24)7-11/h1-4,7-8,17-18H,5-6,9-10H2,(H,28,30)
InChIKeyWRHYSHJYIAKEAE-UHFFFAOYSA-N
MW482.81 g/mol
LogP5.31
Rot. Bonds5

About [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate

[3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate (PubChem CID 123166052) has the molecular formula C20H17ClF6N2O3 and a molecular weight of 482.81 g/mol. Its IUPAC name is [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
PubChem CID123166052
Molecular FormulaC20H17ClF6N2O3
Molecular Weight482.81 g/mol
Exact Mass482.08
IUPAC Name[3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)c(F)c1)OC(CN1CCOC(c2ccc(F)c(F)c2)C1)C(F)(F)F
InChIInChI=1S/C20H17ClF6N2O3/c21-13-3-2-12(8-15(13)23)28-19(30)32-18(20(25,26)27)10-29-5-6-31-17(9-29)11-1-4-14(22)16(24)7-11/h1-4,7-8,17-18H,5-6,9-10H2,(H,28,30)
InChIKeyWRHYSHJYIAKEAE-UHFFFAOYSA-N
XLogP5.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.81
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)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

[1,1,1-trifluoro-3-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
CID 123444103
[1,1,1-trifluoro-3-[2-(3-fluorophenyl)morpholin-4-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
CID 123137258
[1,1,1-trifluoro-3-[2-(2-propan-2-ylpyrimidin-4-yl)morpholin-4-yl]propan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate
CID 123621417
(2R)-2-(3,4-difluorophenyl)-4-[(2S)-2-[(2S)-3-[(2R)-2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl]oxy-3,3,3-trifluoropropyl]morpholine
CID 142767961
[(2S)-3-[(2R)-2-(3-chlorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] carbamate
CID 142726077
[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
CID 144607468
methyl 3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propanoate
CID 95175743
tert-butyl N-[3-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]propyl]carbamate
CID 124889856
1-cyclohexyloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959087
2-[2-(4-chlorophenyl)morpholin-4-yl]-N-(3-fluorophenyl)acetamide
CID 60504856
2-[2-(4-chlorophenyl)morpholin-4-yl]-N-(4-methylphenyl)acetamide
CID 60516267
1-benzhydryloxy-3-[2-(3,4-difluorophenyl)morpholin-4-yl]propan-2-ol
CID 138959078

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The IUPAC name of [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate (CID 123166052) is [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate.
What is the SMILES notation for [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The canonical SMILES for [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate is O=C(Nc1ccc(Cl)c(F)c1)OC(CN1CCOC(c2ccc(F)c(F)c2)C1)C(F)(F)F.
What is the InChIKey of [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
The InChIKey is WRHYSHJYIAKEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF6N2O3/c21-13-3-2-12(8-15(13)23)28-19(30)32-18(20(25,26)27)10-29-5-6-31-17(9-29)11-1-4-14(22)16(24)7-11/h1-4,7-8,17-18H,5-6,9-10H2,(H,28,30).
What are the key properties of [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate?
[3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate has a molecular weight of 482.81 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,4-difluorophenyl)morpholin-4-yl]-1,1,1-trifluoropropan-2-yl] N-(4-chloro-3-fluorophenyl)carbamate is sourced from PubChem (CID 123166052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).