3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea

C32H28ClF3N4O2 — CID 58920708

IUPAC3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea
SMILESCC(F)C(F)(F)Oc1cccc([C@@](Cc2ccccc2)(NC(=O)N(CCC#N)c2ccccc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C32H28ClF3N4O2/c1-23(34)32(35,36)42-28-15-8-12-25(20-28)31(21-24-10-4-2-5-11-24,29-17-16-26(33)22-38-29)39-30(41)40(19-9-18-37)27-13-6-3-7-14-27/h2-8,10-17,20,22-23H,9,19,21H2,1H3,(H,39,41)/t23?,31-/m1/s1
InChIKeyYPRFAERDESQRDP-ORLYWQOISA-N
MW593.05 g/mol
LogP7.68
Rot. Bonds11

About 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea

3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea (PubChem CID 58920708) has the molecular formula C32H28ClF3N4O2 and a molecular weight of 593.05 g/mol. Its IUPAC name is 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea.

Molecular Properties

Compound Name3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea
PubChem CID58920708
Molecular FormulaC32H28ClF3N4O2
Molecular Weight593.05 g/mol
Exact Mass592.19
IUPAC Name3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea
SMILESCC(F)C(F)(F)Oc1cccc([C@@](Cc2ccccc2)(NC(=O)N(CCC#N)c2ccccc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C32H28ClF3N4O2/c1-23(34)32(35,36)42-28-15-8-12-25(20-28)31(21-24-10-4-2-5-11-24,29-17-16-26(33)22-38-29)39-30(41)40(19-9-18-37)27-13-6-3-7-14-27/h2-8,10-17,20,22-23H,9,19,21H2,1H3,(H,39,41)/t23?,31-/m1/s1
InChIKeyYPRFAERDESQRDP-ORLYWQOISA-N
XLogP7.68
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea
CID 58921463
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
2,2-dimethylpropyl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
CID 58920489
3-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-1-cyclohexyl-1-phenylurea
CID 58920905
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
naphthalen-2-yl N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamate
CID 58921168
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea?
The IUPAC name of 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea (CID 58920708) is 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea.
What is the SMILES notation for 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea?
The canonical SMILES for 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea is CC(F)C(F)(F)Oc1cccc([C@@](Cc2ccccc2)(NC(=O)N(CCC#N)c2ccccc2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea?
The InChIKey is YPRFAERDESQRDP-ORLYWQOISA-N. The full InChI is InChI=1S/C32H28ClF3N4O2/c1-23(34)32(35,36)42-28-15-8-12-25(20-28)31(21-24-10-4-2-5-11-24,29-17-16-26(33)22-38-29)39-30(41)40(19-9-18-37)27-13-6-3-7-14-27/h2-8,10-17,20,22-23H,9,19,21H2,1H3,(H,39,41)/t23?,31-/m1/s1.
What are the key properties of 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea?
3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea has a molecular weight of 593.05 g/mol, XLogP of 7.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]-1-(2-cyanoethyl)-1-phenylurea is sourced from PubChem (CID 58920708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).