N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide

C27H27ClF4N6O3 — CID 71766814

IUPACN-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide
SMILESCC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCNC(C(F)(F)F)C4)ccnc32)C1
InChIInChI=1S/C27H27ClF4N6O3/c1-26(29)14-37(15-26)22(39)13-38-23-18(20(6-7-34-23)36-9-8-33-21(12-36)27(30,31)32)10-19(25(38)41)24(40)35-11-16-2-4-17(28)5-3-16/h2-7,10,21,33H,8-9,11-15H2,1H3,(H,35,40)
InChIKeyOVCGRPCFSPOJRX-UHFFFAOYSA-N
MW595.00 g/mol
LogP2.89
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide (PubChem CID 71766814) has the molecular formula C27H27ClF4N6O3 and a molecular weight of 595.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide
PubChem CID71766814
Molecular FormulaC27H27ClF4N6O3
Molecular Weight595.00 g/mol
Exact Mass594.18
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide
SMILESCC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCNC(C(F)(F)F)C4)ccnc32)C1
InChIInChI=1S/C27H27ClF4N6O3/c1-26(29)14-37(15-26)22(39)13-38-23-18(20(6-7-34-23)36-9-8-33-21(12-36)27(30,31)32)10-19(25(38)41)24(40)35-11-16-2-4-17(28)5-3-16/h2-7,10,21,33H,8-9,11-15H2,1H3,(H,35,40)
InChIKeyOVCGRPCFSPOJRX-UHFFFAOYSA-N
XLogP2.89
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.00
LogP ≤ 52.89
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-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide (CID 71766814) is N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide is CC1(F)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(N4CCNC(C(F)(F)F)C4)ccnc32)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is OVCGRPCFSPOJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF4N6O3/c1-26(29)14-37(15-26)22(39)13-38-23-18(20(6-7-34-23)36-9-8-33-21(12-36)27(30,31)32)10-19(25(38)41)24(40)35-11-16-2-4-17(28)5-3-16/h2-7,10,21,33H,8-9,11-15H2,1H3,(H,35,40).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 595.00 g/mol, XLogP of 2.89, 6 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-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 71766814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).