N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide

C39H35ClF3N7O2 — CID 66640677

IUPACN-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CN2CCc3nc4ncccc4cc3C2)c1
InChIInChI=1S/C39H35ClF3N7O2/c40-33-11-9-25(19-32(33)39(41,42)43)22-45-48-38(52)31-21-30(50-15-2-1-3-16-50)10-12-35(31)47-37(51)28-7-4-6-26(18-28)23-49-17-13-34-29(24-49)20-27-8-5-14-44-36(27)46-34/h4-12,14,18-22H,1-3,13,15-17,23-24H2,(H,47,51)(H,48,52)/b45-22-
InChIKeyZNEGVYCTDDPEJI-GTYSUSSSSA-N
MW726.20 g/mol
LogP7.87
Rot. Bonds8

About N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide (PubChem CID 66640677) has the molecular formula C39H35ClF3N7O2 and a molecular weight of 726.20 g/mol. Its IUPAC name is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
PubChem CID66640677
Molecular FormulaC39H35ClF3N7O2
Molecular Weight726.20 g/mol
Exact Mass725.25
IUPAC NameN-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CN2CCc3nc4ncccc4cc3C2)c1
InChIInChI=1S/C39H35ClF3N7O2/c40-33-11-9-25(19-32(33)39(41,42)43)22-45-48-38(52)31-21-30(50-15-2-1-3-16-50)10-12-35(31)47-37(51)28-7-4-6-26(18-28)23-49-17-13-34-29(24-49)20-27-8-5-14-44-36(27)46-34/h4-12,14,18-22H,1-3,13,15-17,23-24H2,(H,47,51)(H,48,52)/b45-22-
InChIKeyZNEGVYCTDDPEJI-GTYSUSSSSA-N
XLogP7.87
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.20
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide?
The IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide (CID 66640677) is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide is O=C(Nc1ccc(N2CCCCC2)cc1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CN2CCc3nc4ncccc4cc3C2)c1.
What is the InChIKey of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide?
The InChIKey is ZNEGVYCTDDPEJI-GTYSUSSSSA-N. The full InChI is InChI=1S/C39H35ClF3N7O2/c40-33-11-9-25(19-32(33)39(41,42)43)22-45-48-38(52)31-21-30(50-15-2-1-3-16-50)10-12-35(31)47-37(51)28-7-4-6-26(18-28)23-49-17-13-34-29(24-49)20-27-8-5-14-44-36(27)46-34/h4-12,14,18-22H,1-3,13,15-17,23-24H2,(H,47,51)(H,48,52)/b45-22-.
What are the key properties of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide?
N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide has a molecular weight of 726.20 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 66640677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).