4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene

C35H39F3N2O2S — CID 144850262

IUPAC4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene
SMILESC=CC.O=C(NSC1CC1)c1cc(C2CC2)c(OCC2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C32H33F3N2O2S.C3H6/c33-24-7-3-22(4-8-24)31(23-5-9-25(34)10-6-23)37-15-13-20(14-16-37)19-39-30-18-29(35)28(17-27(30)21-1-2-21)32(38)36-40-26-11-12-26;1-3-2/h3-10,17-18,20-21,26,31H,1-2,11-16,19H2,(H,36,38);3H,1H2,2H3
InChIKeyNHAZCTINEDTBDB-UHFFFAOYSA-N
MW608.77 g/mol
LogP8.59
Rot. Bonds10

About 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene

4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene (PubChem CID 144850262) has the molecular formula C35H39F3N2O2S and a molecular weight of 608.77 g/mol. Its IUPAC name is 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene.

Molecular Properties

Compound Name4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene
PubChem CID144850262
Molecular FormulaC35H39F3N2O2S
Molecular Weight608.77 g/mol
Exact Mass608.27
IUPAC Name4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene
SMILESC=CC.O=C(NSC1CC1)c1cc(C2CC2)c(OCC2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C32H33F3N2O2S.C3H6/c33-24-7-3-22(4-8-24)31(23-5-9-25(34)10-6-23)37-15-13-20(14-16-37)19-39-30-18-29(35)28(17-27(30)21-1-2-21)32(38)36-40-26-11-12-26;1-3-2/h3-10,17-18,20-21,26,31H,1-2,11-16,19H2,(H,36,38);3H,1H2,2H3
InChIKeyNHAZCTINEDTBDB-UHFFFAOYSA-N
XLogP8.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene with MolForge

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Related Compounds

acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen
CID 144850083
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
CID 144850827
4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850062
N-(azetidin-1-ylsulfanyl)-4-[[1-[(2-chloro-4-cyclopropylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzamide;4-[[1-[(2-chloro-4-cyclopropylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;chloromethane;ethane
CID 144850714
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
CID 144850807
5-cyclopropyl-4-[[1-[1-(2,4-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;ethane
CID 144850656
N-(azetidin-1-ylsulfanyl)-5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850421
4-[[1-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110607
5-cyclopropyl-N-cyclopropylsulfinyl-2-fluoro-4-[(1-formylpiperidin-4-yl)methoxy]benzamide
CID 144850222
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene?
The IUPAC name of 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene (CID 144850262) is 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene.
What is the SMILES notation for 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene?
The canonical SMILES for 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene is C=CC.O=C(NSC1CC1)c1cc(C2CC2)c(OCC2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene?
The InChIKey is NHAZCTINEDTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O2S.C3H6/c33-24-7-3-22(4-8-24)31(23-5-9-25(34)10-6-23)37-15-13-20(14-16-37)19-39-30-18-29(35)28(17-27(30)21-1-2-21)32(38)36-40-26-11-12-26;1-3-2/h3-10,17-18,20-21,26,31H,1-2,11-16,19H2,(H,36,38);3H,1H2,2H3.
What are the key properties of 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene?
4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene has a molecular weight of 608.77 g/mol, XLogP of 8.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene is sourced from PubChem (CID 144850262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).