6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide

C32H36ClF3N6O2 — CID 145112552

IUPAC6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide
SMILESC/C=C\N=c1/c(C)c(/N=C(\C)C2CCCN(C(=O)CC)C2)c2cc(Cl)c(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2n1CC
InChIInChI=1S/C32H36ClF3N6O2/c1-6-12-38-30-19(4)29(39-20(5)21-10-9-14-41(18-21)28(43)7-2)24-16-25(33)23(17-26(24)42(30)8-3)31(44)40-27-15-22(11-13-37-27)32(34,35)36/h6,11-13,15-17,21H,7-10,14,18H2,1-5H3,(H,37,40,44)/b12-6-,38-30+,39-20+
InChIKeyVBWWIXKFZBACHK-SQRJQPMYSA-N
MW629.13 g/mol
LogP7.46
Rot. Bonds7

About 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide

6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide (PubChem CID 145112552) has the molecular formula C32H36ClF3N6O2 and a molecular weight of 629.13 g/mol. Its IUPAC name is 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide
PubChem CID145112552
Molecular FormulaC32H36ClF3N6O2
Molecular Weight629.13 g/mol
Exact Mass628.25
IUPAC Name6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide
SMILESC/C=C\N=c1/c(C)c(/N=C(\C)C2CCCN(C(=O)CC)C2)c2cc(Cl)c(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2n1CC
InChIInChI=1S/C32H36ClF3N6O2/c1-6-12-38-30-19(4)29(39-20(5)21-10-9-14-41(18-21)28(43)7-2)24-16-25(33)23(17-26(24)42(30)8-3)31(44)40-27-15-22(11-13-37-27)32(34,35)36/h6,11-13,15-17,21H,7-10,14,18H2,1-5H3,(H,37,40,44)/b12-6-,38-30+,39-20+
InChIKeyVBWWIXKFZBACHK-SQRJQPMYSA-N
XLogP7.46
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide?
The IUPAC name of 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide (CID 145112552) is 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide.
What is the SMILES notation for 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide?
The canonical SMILES for 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide is C/C=C\N=c1/c(C)c(/N=C(\C)C2CCCN(C(=O)CC)C2)c2cc(Cl)c(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2n1CC.
What is the InChIKey of 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide?
The InChIKey is VBWWIXKFZBACHK-SQRJQPMYSA-N. The full InChI is InChI=1S/C32H36ClF3N6O2/c1-6-12-38-30-19(4)29(39-20(5)21-10-9-14-41(18-21)28(43)7-2)24-16-25(33)23(17-26(24)42(30)8-3)31(44)40-27-15-22(11-13-37-27)32(34,35)36/h6,11-13,15-17,21H,7-10,14,18H2,1-5H3,(H,37,40,44)/b12-6-,38-30+,39-20+.
What are the key properties of 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide?
6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide has a molecular weight of 629.13 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-3-methyl-4-[1-(1-propanoylpiperidin-3-yl)ethylideneamino]-2-[(Z)-prop-1-enyl]imino-N-[4-(trifluoromethyl)-2-pyridinyl]quinoline-7-carboxamide is sourced from PubChem (CID 145112552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).