[4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone

C27H29ClF4N2O2 — CID 138699778

IUPAC[4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
SMILESO=C(c1cc(C2CC2)c(OCC2(F)CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1F)N1CCC(F)C1
InChIInChI=1S/C27H29ClF4N2O2/c28-22-11-17(1-4-23(22)30)14-33-9-6-27(32,7-10-33)16-36-25-13-24(31)21(12-20(25)18-2-3-18)26(35)34-8-5-19(29)15-34/h1,4,11-13,18-19H,2-3,5-10,14-16H2
InChIKeyQRALPTHBEFBOEB-UHFFFAOYSA-N
MW524.99 g/mol
LogP6.06
Rot. Bonds7

About [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone

[4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone (PubChem CID 138699778) has the molecular formula C27H29ClF4N2O2 and a molecular weight of 524.99 g/mol. Its IUPAC name is [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
PubChem CID138699778
Molecular FormulaC27H29ClF4N2O2
Molecular Weight524.99 g/mol
Exact Mass524.19
IUPAC Name[4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone
SMILESO=C(c1cc(C2CC2)c(OCC2(F)CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1F)N1CCC(F)C1
InChIInChI=1S/C27H29ClF4N2O2/c28-22-11-17(1-4-23(22)30)14-33-9-6-27(32,7-10-33)16-36-25-13-24(31)21(12-20(25)18-2-3-18)26(35)34-8-5-19(29)15-34/h1,4,11-13,18-19H,2-3,5-10,14-16H2
InChIKeyQRALPTHBEFBOEB-UHFFFAOYSA-N
XLogP6.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.99
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 118353890
[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-4-methylpiperidin-4-yl]methoxy]-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone;formic acid
CID 144996034
4-[[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl chloride
CID 118648941
benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
CID 144996317
4-[[1-[(2-chloro-4-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N'-hydroxy-N'-methylsulfanylbenzohydrazide
CID 145194270
5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
CID 138516634
tert-butyl 4-[[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 122700035
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
1-[4-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]pyrrolidine-2-carboxylic acid
CID 118649112
4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 129315150
[4-[[1-[(3-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699583

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone?
The IUPAC name of [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone (CID 138699778) is [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone is O=C(c1cc(C2CC2)c(OCC2(F)CCN(Cc3ccc(F)c(Cl)c3)CC2)cc1F)N1CCC(F)C1.
What is the InChIKey of [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone?
The InChIKey is QRALPTHBEFBOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF4N2O2/c28-22-11-17(1-4-23(22)30)14-33-9-6-27(32,7-10-33)16-36-25-13-24(31)21(12-20(25)18-2-3-18)26(35)34-8-5-19(29)15-34/h1,4,11-13,18-19H,2-3,5-10,14-16H2.
What are the key properties of [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone?
[4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone has a molecular weight of 524.99 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(3-chloro-4-fluorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-(3-fluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 138699778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).