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

C31H30ClF4N3O3 — CID 71173523

IUPACethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C31H30ClF4N3O3/c1-2-42-28(40)26-19-8-9-20(12-19)27(26)38-29(41)39-30(16-18-6-4-3-5-7-18,25-11-10-23(32)17-37-25)21-13-22(31(34,35)36)15-24(33)14-21/h3-7,10-11,13-15,17,19-20,26-27H,2,8-9,12,16H2,1H3,(H2,38,39,41)/t19-,20+,26+,27-,30+/m1/s1
InChIKeyUULPSXHRZIJYNE-HCXTXTBSSA-N
MW604.04 g/mol
LogP6.66
Rot. Bonds8

About 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

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 (PubChem CID 71173523) has the molecular formula C31H30ClF4N3O3 and a molecular weight of 604.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID71173523
Molecular FormulaC31H30ClF4N3O3
Molecular Weight604.04 g/mol
Exact Mass603.19
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C31H30ClF4N3O3/c1-2-42-28(40)26-19-8-9-20(12-19)27(26)38-29(41)39-30(16-18-6-4-3-5-7-18,25-11-10-23(32)17-37-25)21-13-22(31(34,35)36)15-24(33)14-21/h3-7,10-11,13-15,17,19-20,26-27H,2,8-9,12,16H2,1H3,(H2,38,39,41)/t19-,20+,26+,27-,30+/m1/s1
InChIKeyUULPSXHRZIJYNE-HCXTXTBSSA-N
XLogP6.66
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.04
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

ethyl (1R,2R,3S,4S)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 89340761
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-(4-aminocyclohexyl)-3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 58921501
(1S,2R,3S,4R)-3-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 66937623
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-[3-(2-hydroxyethoxy)cyclopentyl]urea
CID 58921749
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(3,3-difluorocyclopentyl)urea
CID 58920695
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
cyclopentyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920196
2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920721
1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920749
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 73317529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 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?
The InChIKey is UULPSXHRZIJYNE-HCXTXTBSSA-N. The full InChI is InChI=1S/C31H30ClF4N3O3/c1-2-42-28(40)26-19-8-9-20(12-19)27(26)38-29(41)39-30(16-18-6-4-3-5-7-18,25-11-10-23(32)17-37-25)21-13-22(31(34,35)36)15-24(33)14-21/h3-7,10-11,13-15,17,19-20,26-27H,2,8-9,12,16H2,1H3,(H2,38,39,41)/t19-,20+,26+,27-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 604.04 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71173523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).