4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane

C38H42F3N5O6S — CID 145278908

IUPAC4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane
SMILESC=CC(=O)NC1CCN(c2ccc(NC(=O)C3(C=O)CC3)cc2C(F)(F)F)CC1.CNc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1.S
InChIInChI=1S/C20H22F3N3O3.C18H18N2O3.H2S/c1-2-17(28)24-13-5-9-26(10-6-13)16-4-3-14(11-15(16)20(21,22)23)25-18(29)19(12-27)7-8-19;1-19-12-4-6-13(7-5-12)23-16-8-9-20-15-11-18(22-3)17(21-2)10-14(15)16;/h2-4,11-13H,1,5-10H2,(H,24,28)(H,25,29);4-11,19H,1-3H3;1H2
InChIKeyNWJZVVQNMMZASB-UHFFFAOYSA-N
MW753.84 g/mol
LogP7.09
Rot. Bonds11

About 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane

4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane (PubChem CID 145278908) has the molecular formula C38H42F3N5O6S and a molecular weight of 753.84 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane
PubChem CID145278908
Molecular FormulaC38H42F3N5O6S
Molecular Weight753.84 g/mol
Exact Mass753.28
IUPAC Name4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane
SMILESC=CC(=O)NC1CCN(c2ccc(NC(=O)C3(C=O)CC3)cc2C(F)(F)F)CC1.CNc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1.S
InChIInChI=1S/C20H22F3N3O3.C18H18N2O3.H2S/c1-2-17(28)24-13-5-9-26(10-6-13)16-4-3-14(11-15(16)20(21,22)23)25-18(29)19(12-27)7-8-19;1-19-12-4-6-13(7-5-12)23-16-8-9-20-15-11-18(22-3)17(21-2)10-14(15)16;/h2-4,11-13H,1,5-10H2,(H,24,28)(H,25,29);4-11,19H,1-3H3;1H2
InChIKeyNWJZVVQNMMZASB-UHFFFAOYSA-N
XLogP7.09
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.84
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[3-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-oxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide
CID 126738306
1-N-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-[4-[4-(propanoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 126738320
N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]propanamide
CID 126737788
1-[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-[4-[4-(methylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]urea;N-methylethanamine;prop-2-enal;prop-2-ynal
CID 145278907
(2R)-N-[1-[4-[[3-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-3-(dipropylamino)-2-methylpropanamide
CID 145278952
4-[4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]-6-methylquinoline-7-carboxylic acid
CID 139366087
1-N-[4-[7-(4-aminopiperidin-1-yl)-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172509919
tert-butyl 2-[1-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]piperidin-4-yl]acetate
CID 172510408
1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 172509938
4-(4-aminophenoxy)-6-methylquinoline-7-carboxamide;N-(4-fluorophenyl)-1-formylcyclopropane-1-carboxamide
CID 153329906
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 126727714

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane?
The IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane (CID 145278908) is 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane.
What is the SMILES notation for 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane?
The canonical SMILES for 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane is C=CC(=O)NC1CCN(c2ccc(NC(=O)C3(C=O)CC3)cc2C(F)(F)F)CC1.CNc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1.S.
What is the InChIKey of 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane?
The InChIKey is NWJZVVQNMMZASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3.C18H18N2O3.H2S/c1-2-17(28)24-13-5-9-26(10-6-13)16-4-3-14(11-15(16)20(21,22)23)25-18(29)19(12-27)7-8-19;1-19-12-4-6-13(7-5-12)23-16-8-9-20-15-11-18(22-3)17(21-2)10-14(15)16;/h2-4,11-13H,1,5-10H2,(H,24,28)(H,25,29);4-11,19H,1-3H3;1H2.
What are the key properties of 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane?
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane has a molecular weight of 753.84 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-methylaniline;1-formyl-N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;sulfane is sourced from PubChem (CID 145278908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).