[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone

C30H36Cl2FNO2 — CID 166761416

IUPAC[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
SMILESC[C@@H]1CCC[C@H]1C(=O)c1cc(C2CC2)c(OCC2CCN([C@@H](C)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C30H36Cl2FNO2/c1-18-4-3-5-25(18)30(35)27-15-26(21-6-7-21)29(16-28(27)33)36-17-20-8-10-34(11-9-20)19(2)22-12-23(31)14-24(32)13-22/h12-16,18-21,25H,3-11,17H2,1-2H3/t18-,19+,25-/m1/s1
InChIKeyILCWHXXEZFTJQW-HHJKRLRDSA-N
MW532.53 g/mol
LogP8.48
Rot. Bonds8

About [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone

[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone (PubChem CID 166761416) has the molecular formula C30H36Cl2FNO2 and a molecular weight of 532.53 g/mol. Its IUPAC name is [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
PubChem CID166761416
Molecular FormulaC30H36Cl2FNO2
Molecular Weight532.53 g/mol
Exact Mass531.21
IUPAC Name[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
SMILESC[C@@H]1CCC[C@H]1C(=O)c1cc(C2CC2)c(OCC2CCN([C@@H](C)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C30H36Cl2FNO2/c1-18-4-3-5-25(18)30(35)27-15-26(21-6-7-21)29(16-28(27)33)36-17-20-8-10-34(11-9-20)19(2)22-12-23(31)14-24(32)13-22/h12-16,18-21,25H,3-11,17H2,1-2H3/t18-,19+,25-/m1/s1
InChIKeyILCWHXXEZFTJQW-HHJKRLRDSA-N
XLogP8.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone?
The IUPAC name of [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone (CID 166761416) is [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone.
What is the SMILES notation for [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone?
The canonical SMILES for [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone is C[C@@H]1CCC[C@H]1C(=O)c1cc(C2CC2)c(OCC2CCN([C@@H](C)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone?
The InChIKey is ILCWHXXEZFTJQW-HHJKRLRDSA-N. The full InChI is InChI=1S/C30H36Cl2FNO2/c1-18-4-3-5-25(18)30(35)27-15-26(21-6-7-21)29(16-28(27)33)36-17-20-8-10-34(11-9-20)19(2)22-12-23(31)14-24(32)13-22/h12-16,18-21,25H,3-11,17H2,1-2H3/t18-,19+,25-/m1/s1.
What are the key properties of [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone?
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone has a molecular weight of 532.53 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone is sourced from PubChem (CID 166761416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).