[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate

C24H27ClF4N2O4 — CID 144607468

IUPAC[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
SMILESCOCCOc1cc([C@H]2CCCN(CC(OC(=O)Nc3ccc(Cl)cc3)C(F)(F)F)C2)ccc1F
InChIInChI=1S/C24H27ClF4N2O4/c1-33-11-12-34-21-13-16(4-9-20(21)26)17-3-2-10-31(14-17)15-22(24(27,28)29)35-23(32)30-19-7-5-18(25)6-8-19/h4-9,13,17,22H,2-3,10-12,14-15H2,1H3,(H,30,32)/t17-,22?/m0/s1
InChIKeySTTYRQHVTKLZFZ-LBOXEOMUSA-N
MW518.94 g/mol
LogP5.86
Rot. Bonds9

About [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate

[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate (PubChem CID 144607468) has the molecular formula C24H27ClF4N2O4 and a molecular weight of 518.94 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
PubChem CID144607468
Molecular FormulaC24H27ClF4N2O4
Molecular Weight518.94 g/mol
Exact Mass518.16
IUPAC Name[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate
SMILESCOCCOc1cc([C@H]2CCCN(CC(OC(=O)Nc3ccc(Cl)cc3)C(F)(F)F)C2)ccc1F
InChIInChI=1S/C24H27ClF4N2O4/c1-33-11-12-34-21-13-16(4-9-20(21)26)17-3-2-10-31(14-17)15-22(24(27,28)29)35-23(32)30-19-7-5-18(25)6-8-19/h4-9,13,17,22H,2-3,10-12,14-15H2,1H3,(H,30,32)/t17-,22?/m0/s1
InChIKeySTTYRQHVTKLZFZ-LBOXEOMUSA-N
XLogP5.86
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [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) is [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate is COCCOc1cc([C@H]2CCCN(CC(OC(=O)Nc3ccc(Cl)cc3)C(F)(F)F)C2)ccc1F.
What is the InChIKey of [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is STTYRQHVTKLZFZ-LBOXEOMUSA-N. The full InChI is InChI=1S/C24H27ClF4N2O4/c1-33-11-12-34-21-13-16(4-9-20(21)26)17-3-2-10-31(14-17)15-22(24(27,28)29)35-23(32)30-19-7-5-18(25)6-8-19/h4-9,13,17,22H,2-3,10-12,14-15H2,1H3,(H,30,32)/t17-,22?/m0/s1.
What are the key properties of [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate?
[1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 518.94 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[(3R)-3-[4-fluoro-3-(2-methoxyethoxy)phenyl]piperidin-1-yl]propan-2-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 144607468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).