N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide

C31H31F3N4O4 — CID 129189454

IUPACN-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESC[C@H]1c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2O[C@H]1NC(=O)c1ccc(CN2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H31F3N4O4/c1-18-23-16-21(41-26-11-12-35-28-22(26)8-10-27(39)36-28)7-9-25(23)42-30(18)37-29(40)19-5-6-20(24(15-19)31(32,33)34)17-38-13-3-2-4-14-38/h5-7,9,11-12,15-16,18,30H,2-4,8,10,13-14,17H2,1H3,(H,37,40)(H,35,36,39)/t18-,30+/m0/s1
InChIKeyHRGKKOBTZKKPDB-YVGXBJCXSA-N
MW580.61 g/mol
LogP6.02
Rot. Bonds6

About N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide

N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 129189454) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID129189454
Molecular FormulaC31H31F3N4O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC NameN-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESC[C@H]1c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2O[C@H]1NC(=O)c1ccc(CN2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H31F3N4O4/c1-18-23-16-21(41-26-11-12-35-28-22(26)8-10-27(39)36-28)7-9-25(23)42-30(18)37-29(40)19-5-6-20(24(15-19)31(32,33)34)17-38-13-3-2-4-14-38/h5-7,9,11-12,15-16,18,30H,2-4,8,10,13-14,17H2,1H3,(H,37,40)(H,35,36,39)/t18-,30+/m0/s1
InChIKeyHRGKKOBTZKKPDB-YVGXBJCXSA-N
XLogP6.02
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189453
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;N-methylmethanamine;4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 144764358
N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1aH-cyclopropa[b][1]benzofuran-1-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 123732025
4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 123840024
5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158461496
5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 161456605
N-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 86764541
4-[(4-ethylpiperazin-1-yl)methyl]-3-methoxy-N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]benzamide
CID 123347150
N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 121377603
5-[[(1R,1aR,6bR)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1R,1aS,6bS)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 158705780
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[(Z)-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]methyl]benzamide
CID 123420866
5-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 148918626

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide (CID 129189454) is N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide is C[C@H]1c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2O[C@H]1NC(=O)c1ccc(CN2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is HRGKKOBTZKKPDB-YVGXBJCXSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c1-18-23-16-21(41-26-11-12-35-28-22(26)8-10-27(39)36-28)7-9-25(23)42-30(18)37-29(40)19-5-6-20(24(15-19)31(32,33)34)17-38-13-3-2-4-14-38/h5-7,9,11-12,15-16,18,30H,2-4,8,10,13-14,17H2,1H3,(H,37,40)(H,35,36,39)/t18-,30+/m0/s1.
What are the key properties of N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 580.61 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 129189454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).