4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide

C31H33FN2O2S — CID 144850062

IUPAC4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
SMILESO=C(NSC1CC1)c1cc(C2CC2)c(OC2CCCN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C31H33FN2O2S/c32-28-19-29(26(21-13-14-21)18-27(28)31(35)33-37-25-15-16-25)36-24-12-7-17-34(20-24)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,18-19,21,24-25,30H,7,12-17,20H2,(H,33,35)
InChIKeyPYKXTARHWJINKR-UHFFFAOYSA-N
MW516.68 g/mol
LogP6.88
Rot. Bonds9

About 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide

4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide (PubChem CID 144850062) has the molecular formula C31H33FN2O2S and a molecular weight of 516.68 g/mol. Its IUPAC name is 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
PubChem CID144850062
Molecular FormulaC31H33FN2O2S
Molecular Weight516.68 g/mol
Exact Mass516.22
IUPAC Name4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
SMILESO=C(NSC1CC1)c1cc(C2CC2)c(OC2CCCN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C31H33FN2O2S/c32-28-19-29(26(21-13-14-21)18-27(28)31(35)33-37-25-15-16-25)36-24-12-7-17-34(20-24)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,18-19,21,24-25,30H,7,12-17,20H2,(H,33,35)
InChIKeyPYKXTARHWJINKR-UHFFFAOYSA-N
XLogP6.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653664
5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
CID 118353523
N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849866
4-[[1-[bis(4-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide;prop-1-ene
CID 144850262
5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 131743623
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
CID 144850807
5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
CID 144850342
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111371

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide?
The IUPAC name of 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide (CID 144850062) is 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide.
What is the SMILES notation for 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide?
The canonical SMILES for 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide is O=C(NSC1CC1)c1cc(C2CC2)c(OC2CCCN(C(c3ccccc3)c3ccccc3)C2)cc1F.
What is the InChIKey of 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide?
The InChIKey is PYKXTARHWJINKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O2S/c32-28-19-29(26(21-13-14-21)18-27(28)31(35)33-37-25-15-16-25)36-24-12-7-17-34(20-24)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,18-19,21,24-25,30H,7,12-17,20H2,(H,33,35).
What are the key properties of 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide?
4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide has a molecular weight of 516.68 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide is sourced from PubChem (CID 144850062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).