4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide

C26H25F3N4O3 — CID 23585318

IUPAC4-[[7-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)C1=NC=CC(=C1)OC2=CC3=C(CCC(C3)C(=O)NC4=CC(=C(C=C4)CN)C(F)(F)F)C=C2
InChIInChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-21(8-9-32-23)36-20-7-5-15-2-3-16(10-18(15)11-20)24(34)33-19-6-4-17(14-30)22(12-19)26(27,28)29/h4-9,11-13,16H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34)
InChIKeyDTTIYMKMNDLWNE-UHFFFAOYSA-N
MW498.50 g/mol
LogP3.20
Rot. Bonds6

About 4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide

4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide (PubChem CID 23585318) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.50 g/mol. Its IUPAC name is 4-[[7-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide
PubChem CID23585318
Molecular FormulaC26H25F3N4O3
Molecular Weight498.50 g/mol
Exact Mass498.19
IUPAC Name4-[[7-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)C1=NC=CC(=C1)OC2=CC3=C(CCC(C3)C(=O)NC4=CC(=C(C=C4)CN)C(F)(F)F)C=C2
InChIInChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-21(8-9-32-23)36-20-7-5-15-2-3-16(10-18(15)11-20)24(34)33-19-6-4-17(14-30)22(12-19)26(27,28)29/h4-9,11-13,16H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34)
InChIKeyDTTIYMKMNDLWNE-UHFFFAOYSA-N
XLogP3.20
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity767

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-4-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenoxy)picolinamide
CID 49830591
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
(3S)-2-(4-cyclohexyloxypyridine-2-carbonyl)-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11295426
4-[3-(3-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-3-oxopropyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 11503895
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-({[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
5-[(3-Isopropoxybenzoyl)amino]-2-methyl-n-pyridin-3-ylbenzamide
CID 44571867
5-[(3-Isobutoxybenzoyl)amino]-2-methyl-n-pyridin-3-ylbenzamide
CID 44571868
4-[4-(3-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-3-oxopropyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 51354603
(2S)-7-{[2-(acetylamino)pyridin-4-yl]oxy}-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355733

Frequently Asked Questions

What is the IUPAC name of 4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide?
The IUPAC name of 4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide (CID 23585318) is 4-[[7-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide?
The canonical SMILES for 4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide is CNC(=O)C1=NC=CC(=C1)OC2=CC3=C(CCC(C3)C(=O)NC4=CC(=C(C=C4)CN)C(F)(F)F)C=C2.
What is the InChIKey of 4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide?
The InChIKey is DTTIYMKMNDLWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-21(8-9-32-23)36-20-7-5-15-2-3-16(10-18(15)11-20)24(34)33-19-6-4-17(14-30)22(12-19)26(27,28)29/h4-9,11-13,16H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide?
4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide has a molecular weight of 498.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide is sourced from PubChem (CID 23585318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).