N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide

C29H32ClF3N6O3 — CID 118135907

IUPACN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(CN4CCNC(C(F)(F)F)C4)cnc32)C1
InChIInChI=1S/C29H32ClF3N6O3/c1-28(2)16-38(17-28)24(40)15-39-25-20(9-19(12-35-25)13-37-8-7-34-23(14-37)29(31,32)33)10-22(27(39)42)26(41)36-11-18-3-5-21(30)6-4-18/h3-6,9-10,12,23,34H,7-8,11,13-17H2,1-2H3,(H,36,41)
InChIKeyXRUCFBFUMPJGAQ-UHFFFAOYSA-N
MW605.06 g/mol
LogP3.18
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 118135907) has the molecular formula C29H32ClF3N6O3 and a molecular weight of 605.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide
PubChem CID118135907
Molecular FormulaC29H32ClF3N6O3
Molecular Weight605.06 g/mol
Exact Mass604.22
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESCC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(CN4CCNC(C(F)(F)F)C4)cnc32)C1
InChIInChI=1S/C29H32ClF3N6O3/c1-28(2)16-38(17-28)24(40)15-39-25-20(9-19(12-35-25)13-37-8-7-34-23(14-37)29(31,32)33)10-22(27(39)42)26(41)36-11-18-3-5-21(30)6-4-18/h3-6,9-10,12,23,34H,7-8,11,13-17H2,1-2H3,(H,36,41)
InChIKeyXRUCFBFUMPJGAQ-UHFFFAOYSA-N
XLogP3.18
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.06
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide (CID 118135907) is N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3cc(CN4CCNC(C(F)(F)F)C4)cnc32)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is XRUCFBFUMPJGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O3/c1-28(2)16-38(17-28)24(40)15-39-25-20(9-19(12-35-25)13-37-8-7-34-23(14-37)29(31,32)33)10-22(27(39)42)26(41)36-11-18-3-5-21(30)6-4-18/h3-6,9-10,12,23,34H,7-8,11,13-17H2,1-2H3,(H,36,41).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 605.06 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-2-oxo-6-[[3-(trifluoromethyl)piperazin-1-yl]methyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).