4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide

C28H21ClF3N3O4 — CID 58263994

IUPAC4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(NC(=O)CCl)c(C(F)(F)F)c4)cccc23)ccn1
InChIInChI=1S/C28H21ClF3N3O4/c1-33-27(38)23-14-17(10-11-34-23)39-25-7-3-4-18-19(5-2-6-20(18)25)24(36)13-16-8-9-22(35-26(37)15-29)21(12-16)28(30,31)32/h2-12,14H,13,15H2,1H3,(H,33,38)(H,35,37)
InChIKeySYXUGNISJAZGFE-UHFFFAOYSA-N
MW555.94 g/mol
LogP6.01
Rot. Bonds8

About 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide

4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 58263994) has the molecular formula C28H21ClF3N3O4 and a molecular weight of 555.94 g/mol. Its IUPAC name is 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID58263994
Molecular FormulaC28H21ClF3N3O4
Molecular Weight555.94 g/mol
Exact Mass555.12
IUPAC Name4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(NC(=O)CCl)c(C(F)(F)F)c4)cccc23)ccn1
InChIInChI=1S/C28H21ClF3N3O4/c1-33-27(38)23-14-17(10-11-34-23)39-25-7-3-4-18-19(5-2-6-20(18)25)24(36)13-16-8-9-22(35-26(37)15-29)21(12-16)28(30,31)32/h2-12,14H,13,15H2,1H3,(H,33,38)(H,35,37)
InChIKeySYXUGNISJAZGFE-UHFFFAOYSA-N
XLogP6.01
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

rac-4-{[7-({[4-Chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585267
4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide
CID 23585318
4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585320
4-(5-((4-chlorophenyl)carbamoyl)naphthalen-2-yloxy)-N-methylpicolinamide
CID 24823896
N-methyl-4-(4-(3-(trifluoromethyl)benzamido)phenoxy)picolinamide
CID 25230662
Ethyl 6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022576
Methyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022577
Ethyl 7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]naphthalene-2-carboxylate
CID 132022595
N-[(1R)-3-hydroxy-1-pyridin-2-ylpropyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213985
N-(3-hydroxy-1-pyridin-2-ylpropyl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213987
N-[(1S)-1-[4-(dimethylamino)pyridin-2-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214108
N-[(1S)-3-hydroxy-1-pyridin-2-ylpropyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214116

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide (CID 58263994) is 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cccc3c(C(=O)Cc4ccc(NC(=O)CCl)c(C(F)(F)F)c4)cccc23)ccn1.
What is the InChIKey of 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is SYXUGNISJAZGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N3O4/c1-33-27(38)23-14-17(10-11-34-23)39-25-7-3-4-18-19(5-2-6-20(18)25)24(36)13-16-8-9-22(35-26(37)15-29)21(12-16)28(30,31)32/h2-12,14H,13,15H2,1H3,(H,33,38)(H,35,37).
What are the key properties of 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide?
4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 555.94 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]acetyl]naphthalen-1-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58263994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).