methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate

C35H32ClF4N3O4 — CID 143473057

IUPACmethyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(CO[C@@H]2CC[C@@H](NC(=O)N[C@@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)C2)c1
InChIInChI=1S/C35H32ClF4N3O4/c1-46-32(44)24-9-5-8-23(14-24)21-47-30-12-11-29(18-30)42-33(45)43-34(19-22-6-3-2-4-7-22,31-13-10-27(36)20-41-31)25-15-26(35(38,39)40)17-28(37)16-25/h2-10,13-17,20,29-30H,11-12,18-19,21H2,1H3,(H2,42,43,45)/t29-,30-,34+/m1/s1
InChIKeyOSJAGWRHTQKOGK-RWSVXVLSSA-N
MW670.10 g/mol
LogP7.60
Rot. Bonds10

About methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate

methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate (PubChem CID 143473057) has the molecular formula C35H32ClF4N3O4 and a molecular weight of 670.10 g/mol. Its IUPAC name is methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate
PubChem CID143473057
Molecular FormulaC35H32ClF4N3O4
Molecular Weight670.10 g/mol
Exact Mass669.20
IUPAC Namemethyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(CO[C@@H]2CC[C@@H](NC(=O)N[C@@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)C2)c1
InChIInChI=1S/C35H32ClF4N3O4/c1-46-32(44)24-9-5-8-23(14-24)21-47-30-12-11-29(18-30)42-33(45)43-34(19-22-6-3-2-4-7-22,31-13-10-27(36)20-41-31)25-15-26(35(38,39)40)17-28(37)16-25/h2-10,13-17,20,29-30H,11-12,18-19,21H2,1H3,(H2,42,43,45)/t29-,30-,34+/m1/s1
InChIKeyOSJAGWRHTQKOGK-RWSVXVLSSA-N
XLogP7.60
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.10
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate with MolForge

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Related Compounds

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea
CID 58921749
1-(4-aminocyclohexyl)-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58921501
methyl 3-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate
CID 66934563
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
CID 58920695
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 73317529
1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920749
ethyl (1R,2S,3R,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 71173523
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 69493378
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58921558
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 58920037
cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920196
1-[1-(5-acetyl-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate (CID 143473057) is methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate is COC(=O)c1cccc(CO[C@@H]2CC[C@@H](NC(=O)N[C@@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)C2)c1.
What is the InChIKey of methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate?
The InChIKey is OSJAGWRHTQKOGK-RWSVXVLSSA-N. The full InChI is InChI=1S/C35H32ClF4N3O4/c1-46-32(44)24-9-5-8-23(14-24)21-47-30-12-11-29(18-30)42-33(45)43-34(19-22-6-3-2-4-7-22,31-13-10-27(36)20-41-31)25-15-26(35(38,39)40)17-28(37)16-25/h2-10,13-17,20,29-30H,11-12,18-19,21H2,1H3,(H2,42,43,45)/t29-,30-,34+/m1/s1.
What are the key properties of methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate?
methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate has a molecular weight of 670.10 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,3R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]cyclopentyl]oxymethyl]benzoate is sourced from PubChem (CID 143473057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).