1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea

C28H29ClF3N3O2 — CID 58920768

IUPAC1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea
SMILESCC(F)C(F)(F)Oc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H29ClF3N3O2/c1-19(30)28(31,32)37-24-14-11-21(12-15-24)27(17-20-7-3-2-4-8-20,25-16-13-22(29)18-33-25)35-26(36)34-23-9-5-6-10-23/h2-4,7-8,11-16,18-19,23H,5-6,9-10,17H2,1H3,(H2,34,35,36)
InChIKeyUOUZPCBENLVNPO-UHFFFAOYSA-N
MW532.01 g/mol
LogP6.79
Rot. Bonds9

About 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea (PubChem CID 58920768) has the molecular formula C28H29ClF3N3O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea
PubChem CID58920768
Molecular FormulaC28H29ClF3N3O2
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea
SMILESCC(F)C(F)(F)Oc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H29ClF3N3O2/c1-19(30)28(31,32)37-24-14-11-21(12-15-24)27(17-20-7-3-2-4-8-20,25-16-13-22(29)18-33-25)35-26(36)34-23-9-5-6-10-23/h2-4,7-8,11-16,18-19,23H,5-6,9-10,17H2,1H3,(H2,34,35,36)
InChIKeyUOUZPCBENLVNPO-UHFFFAOYSA-N
XLogP6.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea with MolForge

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Related Compounds

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
1-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 73317428
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921131
1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934315
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-methoxy-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58920363
1-[1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934458
1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea
CID 58921524
phenyl N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2-trifluoropropoxy)phenyl]ethyl]carbamate
CID 58921412
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[(1R,2R)-2-phenylmethoxycyclopentyl]urea
CID 58919939
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58921558
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]urea
CID 16740040
cis-(1S,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]-N-(2-oxopropyl)cyclopentane-1-carboxamide
CID 58921312

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea?
The IUPAC name of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea (CID 58920768) is 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea?
The canonical SMILES for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea is CC(F)C(F)(F)Oc1ccc(C(Cc2ccccc2)(NC(=O)NC2CCCC2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea?
The InChIKey is UOUZPCBENLVNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2/c1-19(30)28(31,32)37-24-14-11-21(12-15-24)27(17-20-7-3-2-4-8-20,25-16-13-22(29)18-33-25)35-26(36)34-23-9-5-6-10-23/h2-4,7-8,11-16,18-19,23H,5-6,9-10,17H2,1H3,(H2,34,35,36).
What are the key properties of 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea?
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea has a molecular weight of 532.01 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[4-(1,1,2-trifluoropropoxy)phenyl]ethyl]-3-cyclopentylurea is sourced from PubChem (CID 58920768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).