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

C61H78Cl3F2N5O4S2 — CID 144850714

IUPACN-(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
SMILESCC.CCl.O=C(NSC1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C4CC4)cc3Cl)CC2)cc1F.O=C(NSN1CCC1)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C4CC4)cc3Cl)CC2)cc1F
InChIInChI=1S/C29H35ClFN3O2S.C29H34ClFN2O2S.C2H6.CH3Cl/c30-26-14-22(20-2-3-20)6-7-23(26)17-33-12-8-19(9-13-33)18-36-28-16-27(31)25(15-24(28)21-4-5-21)29(35)32-37-34-10-1-11-34;30-26-13-21(19-1-2-19)5-6-22(26)16-33-11-9-18(10-12-33)17-35-28-15-27(31)25(14-24(28)20-3-4-20)29(34)32-36-23-7-8-23;2*1-2/h6-7,14-16,19-21H,1-5,8-13,17-18H2,(H,32,35);5-6,13-15,18-20,23H,1-4,7-12,16-17H2,(H,32,34);1-2H3;1H3
InChIKeyYWAVHCKPHIDBHH-UHFFFAOYSA-N
MW1153.81 g/mol
LogP15.47
Rot. Bonds20

About 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

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 (PubChem CID 144850714) has the molecular formula C61H78Cl3F2N5O4S2 and a molecular weight of 1153.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID144850714
Molecular FormulaC61H78Cl3F2N5O4S2
Molecular Weight1153.81 g/mol
Exact Mass1151.45
IUPAC NameN-(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
SMILESCC.CCl.O=C(NSC1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C4CC4)cc3Cl)CC2)cc1F.O=C(NSN1CCC1)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C4CC4)cc3Cl)CC2)cc1F
InChIInChI=1S/C29H35ClFN3O2S.C29H34ClFN2O2S.C2H6.CH3Cl/c30-26-14-22(20-2-3-20)6-7-23(26)17-33-12-8-19(9-13-33)18-36-28-16-27(31)25(15-24(28)21-4-5-21)29(35)32-37-34-10-1-11-34;30-26-13-21(19-1-2-19)5-6-22(26)16-33-11-9-18(10-12-33)17-35-28-15-27(31)25(14-24(28)20-3-4-20)29(34)32-36-23-7-8-23;2*1-2/h6-7,14-16,19-21H,1-5,8-13,17-18H2,(H,32,35);5-6,13-15,18-20,23H,1-4,7-12,16-17H2,(H,32,34);1-2H3;1H3
InChIKeyYWAVHCKPHIDBHH-UHFFFAOYSA-N
XLogP15.47
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.81
LogP ≤ 515.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCl.O=C(NSC1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C4CC4)cc3Cl)CC2)cc1F.O=C(NSN1CCC1)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(C4CC4)cc3Cl)CC2)cc1F.
What is the InChIKey of 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?
The InChIKey is YWAVHCKPHIDBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O2S.C29H34ClFN2O2S.C2H6.CH3Cl/c30-26-14-22(20-2-3-20)6-7-23(26)17-33-12-8-19(9-13-33)18-36-28-16-27(31)25(15-24(28)21-4-5-21)29(35)32-37-34-10-1-11-34;30-26-13-21(19-1-2-19)5-6-22(26)16-33-11-9-18(10-12-33)17-35-28-15-27(31)25(14-24(28)20-3-4-20)29(34)32-36-23-7-8-23;2*1-2/h6-7,14-16,19-21H,1-5,8-13,17-18H2,(H,32,35);5-6,13-15,18-20,23H,1-4,7-12,16-17H2,(H,32,34);1-2H3;1H3.
What are the key properties of 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?
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 has a molecular weight of 1153.81 g/mol, XLogP of 15.47, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144850714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).