N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane

C35H50Cl2FN3O3 — CID 142440856

IUPACN-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane
SMILESC=C(CN(C=O)[C@@](OC)(c1ccc(Cl)cc1)c1c(C)cc(C(O)C2CCN(C)CC2)cc1F)/N=C/C(Cl)=C\C.CC.CCC
InChIInChI=1S/C30H36Cl2FN3O3.C3H8.C2H6/c1-6-25(31)17-34-21(3)18-36(19-37)30(39-5,24-7-9-26(32)10-8-24)28-20(2)15-23(16-27(28)33)29(38)22-11-13-35(4)14-12-22;1-3-2;1-2/h6-10,15-17,19,22,29,38H,3,11-14,18H2,1-2,4-5H3;3H2,1-2H3;1-2H3/b25-6+,34-17+;;/t29?,30-;;/m1../s1
InChIKeyPTVBXVJEYGPAOT-ZUHDTEDGSA-N
MW650.71 g/mol
LogP8.64
Rot. Bonds11

About N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane

N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane (PubChem CID 142440856) has the molecular formula C35H50Cl2FN3O3 and a molecular weight of 650.71 g/mol. Its IUPAC name is N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane.

Molecular Properties

Compound NameN-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane
PubChem CID142440856
Molecular FormulaC35H50Cl2FN3O3
Molecular Weight650.71 g/mol
Exact Mass649.32
IUPAC NameN-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane
SMILESC=C(CN(C=O)[C@@](OC)(c1ccc(Cl)cc1)c1c(C)cc(C(O)C2CCN(C)CC2)cc1F)/N=C/C(Cl)=C\C.CC.CCC
InChIInChI=1S/C30H36Cl2FN3O3.C3H8.C2H6/c1-6-25(31)17-34-21(3)18-36(19-37)30(39-5,24-7-9-26(32)10-8-24)28-20(2)15-23(16-27(28)33)29(38)22-11-13-35(4)14-12-22;1-3-2;1-2/h6-10,15-17,19,22,29,38H,3,11-14,18H2,1-2,4-5H3;3H2,1-2H3;1-2H3/b25-6+,34-17+;;/t29?,30-;;/m1../s1
InChIKeyPTVBXVJEYGPAOT-ZUHDTEDGSA-N
XLogP8.64
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate
CID 145283114
methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate
CID 145283257
3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one
CID 142440922
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
CID 111112283
(S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol
CID 97239330
N-[4-(4-chlorophenoxy)-4-methyl-1,1-bis(1-methylpiperidin-4-yl)pentan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 67680707
4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
CID 134101088
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CID 143325072
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
CID 119135422
cyclopentyl-(4-fluoro-3-methylphenyl)methanol
CID 60929105
1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
CID 122152363
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane?
The IUPAC name of N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane (CID 142440856) is N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane.
What is the SMILES notation for N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane?
The canonical SMILES for N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane is C=C(CN(C=O)[C@@](OC)(c1ccc(Cl)cc1)c1c(C)cc(C(O)C2CCN(C)CC2)cc1F)/N=C/C(Cl)=C\C.CC.CCC.
What is the InChIKey of N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane?
The InChIKey is PTVBXVJEYGPAOT-ZUHDTEDGSA-N. The full InChI is InChI=1S/C30H36Cl2FN3O3.C3H8.C2H6/c1-6-25(31)17-34-21(3)18-36(19-37)30(39-5,24-7-9-26(32)10-8-24)28-20(2)15-23(16-27(28)33)29(38)22-11-13-35(4)14-12-22;1-3-2;1-2/h6-10,15-17,19,22,29,38H,3,11-14,18H2,1-2,4-5H3;3H2,1-2H3;1-2H3/b25-6+,34-17+;;/t29?,30-;;/m1../s1.
What are the key properties of N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane?
N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane has a molecular weight of 650.71 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-2-chlorobut-2-enylidene]amino]prop-2-enyl]-N-[(R)-(4-chlorophenyl)-[2-fluoro-4-[hydroxy-(1-methylpiperidin-4-yl)methyl]-6-methylphenyl]-methoxymethyl]formamide;ethane;propane is sourced from PubChem (CID 142440856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).