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

C28H30ClF3N2O3 — CID 58920489

IUPAC2,2-dimethylpropyl N-[(1R)-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)OCC(C)(C)C)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H30ClF3N2O3/c1-19(30)28(31,32)37-23-12-8-11-21(15-23)27(16-20-9-6-5-7-10-20,24-14-13-22(29)17-33-24)34-25(35)36-18-26(2,3)4/h5-15,17,19H,16,18H2,1-4H3,(H,34,35)/t19?,27-/m1/s1
InChIKeyWLLULFNCCWLTOO-MLARANPPSA-N
MW535.01 g/mol
LogP7.32
Rot. Bonds9

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

2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate (PubChem CID 58920489) has the molecular formula C28H30ClF3N2O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
PubChem CID58920489
Molecular FormulaC28H30ClF3N2O3
Molecular Weight535.01 g/mol
Exact Mass534.19
IUPAC Name2,2-dimethylpropyl N-[(1R)-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)OCC(C)(C)C)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H30ClF3N2O3/c1-19(30)28(31,32)37-23-12-8-11-21(15-23)27(16-20-9-6-5-7-10-20,24-14-13-22(29)17-33-24)34-25(35)36-18-26(2,3)4/h5-15,17,19H,16,18H2,1-4H3,(H,34,35)/t19?,27-/m1/s1
InChIKeyWLLULFNCCWLTOO-MLARANPPSA-N
XLogP7.32
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
CID 58921412
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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate (CID 58920489) is 2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[(1R)-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)OCC(C)(C)C)c2ccc(Cl)cn2)c1.
What is the InChIKey of 2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?
The InChIKey is WLLULFNCCWLTOO-MLARANPPSA-N. The full InChI is InChI=1S/C28H30ClF3N2O3/c1-19(30)28(31,32)37-23-12-8-11-21(15-23)27(16-20-9-6-5-7-10-20,24-14-13-22(29)17-33-24)34-25(35)36-18-26(2,3)4/h5-15,17,19H,16,18H2,1-4H3,(H,34,35)/t19?,27-/m1/s1.
What are the key properties of 2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate?
2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate has a molecular weight of 535.01 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 58920489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).