phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate

C29H24ClF3N2O3 — CID 58921412

IUPACphenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
SMILESCC(F)C(F)(F)Oc1cccc([C@](Cc2ccccc2)(NC(=O)Oc2ccccc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H24ClF3N2O3/c1-20(31)29(32,33)38-25-14-8-11-22(17-25)28(18-21-9-4-2-5-10-21,26-16-15-23(30)19-34-26)35-27(36)37-24-12-6-3-7-13-24/h2-17,19-20H,18H2,1H3,(H,35,36)/t20?,28-/m0/s1
InChIKeyJDVWYUKVXIYFDX-GPIXMLASSA-N
MW540.97 g/mol
LogP7.34
Rot. Bonds9

About phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate

phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate (PubChem CID 58921412) has the molecular formula C29H24ClF3N2O3 and a molecular weight of 540.97 g/mol. Its IUPAC name is phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Namephenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
PubChem CID58921412
Molecular FormulaC29H24ClF3N2O3
Molecular Weight540.97 g/mol
Exact Mass540.14
IUPAC Namephenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
SMILESCC(F)C(F)(F)Oc1cccc([C@](Cc2ccccc2)(NC(=O)Oc2ccccc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H24ClF3N2O3/c1-20(31)29(32,33)38-25-14-8-11-22(17-25)28(18-21-9-4-2-5-10-21,26-16-15-23(30)19-34-26)35-27(36)37-24-12-6-3-7-13-24/h2-17,19-20H,18H2,1H3,(H,35,36)/t20?,28-/m0/s1
InChIKeyJDVWYUKVXIYFDX-GPIXMLASSA-N
XLogP7.34
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoroethyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
CID 58921701
propyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
CID 58920050
2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
CID 58920489
naphthalen-2-yl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate
CID 58921168
3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea
CID 58920708
N-[2-[[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]phenyl]acetamide
CID 16739927
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]cyclopropanecarboxamide
CID 58921375
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-chloro-1,3-thiazol-2-yl)urea
CID 58920563
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 58920086
N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]azepane-1-carboxamide
CID 58920207
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate
CID 58920526

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?
The IUPAC name of phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate (CID 58921412) is phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?
The canonical SMILES for phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate is CC(F)C(F)(F)Oc1cccc([C@](Cc2ccccc2)(NC(=O)Oc2ccccc2)c2ccc(Cl)cn2)c1.
What is the InChIKey of phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?
The InChIKey is JDVWYUKVXIYFDX-GPIXMLASSA-N. The full InChI is InChI=1S/C29H24ClF3N2O3/c1-20(31)29(32,33)38-25-14-8-11-22(17-25)28(18-21-9-4-2-5-10-21,26-16-15-23(30)19-34-26)35-27(36)37-24-12-6-3-7-13-24/h2-17,19-20H,18H2,1H3,(H,35,36)/t20?,28-/m0/s1.
What are the key properties of phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?
phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate has a molecular weight of 540.97 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 58921412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).