N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide

C27H27ClFN3O3 — CID 45175588

IUPACN-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2F)C1
InChIInChI=1S/C27H27ClFN3O3/c1-16-12-20(28)8-9-25(16)35-18(3)27(34)32-11-10-21-19(15-32)13-30-17(2)23(21)14-31-26(33)22-6-4-5-7-24(22)29/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H,31,33)
InChIKeyPHAUEHRDGMDSRM-UHFFFAOYSA-N
MW495.98 g/mol
LogP4.77
Rot. Bonds6

About N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide

N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide (PubChem CID 45175588) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide
PubChem CID45175588
Molecular FormulaC27H27ClFN3O3
Molecular Weight495.98 g/mol
Exact Mass495.17
IUPAC NameN-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2F)C1
InChIInChI=1S/C27H27ClFN3O3/c1-16-12-20(28)8-9-25(16)35-18(3)27(34)32-11-10-21-19(15-32)13-30-17(2)23(21)14-31-26(33)22-6-4-5-7-24(22)29/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H,31,33)
InChIKeyPHAUEHRDGMDSRM-UHFFFAOYSA-N
XLogP4.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-chlorophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396254
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-quinolin-8-yloxyethylamino)methyl]piperidin-1-yl]methanone
CID 132256724
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-(6-chloro-3-pyridyl)acetamide
CID 11546611
N-(3-{[(4-chlorophenoxy)acetyl]amino}propyl)-6-methylpyridine-3-carboxamide
CID 6498662
3-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 44432362
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[(5-methyl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132256799
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[(4-fluoro-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132257041
4-[2-(4-Chloro-phenoxy)-acetylamino]-N-pyridin-3-ylmethyl-benzamide
CID 1150809
(3-fluorophenyl)-[3-[(3-fluorophenyl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 68104887
2-{[(4-chlorophenoxy)acetyl]amino}-N-(3-pyridinylmethyl)benzamide
CID 2992119
5-chloro-2-phenylmethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 6463802
(4-fluorophenyl)-(3-phenylmethoxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 90645516

Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide (CID 45175588) is N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide is Cc1cc(Cl)ccc1OC(C)C(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccccc2F)C1.
What is the InChIKey of N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide?
The InChIKey is PHAUEHRDGMDSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-16-12-20(28)8-9-25(16)35-18(3)27(34)32-11-10-21-19(15-32)13-30-17(2)23(21)14-31-26(33)22-6-4-5-7-24(22)29/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H,31,33).
What are the key properties of N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide?
N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide has a molecular weight of 495.98 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-(4-chloro-2-methylphenoxy)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 45175588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).