N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane

C25H24ClF3N4O3 — CID 160554517

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
SMILESC.CNC(=O)c1cc(Oc2ccc3c(c2)CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C24H20ClF3N4O3.CH4/c1-29-22(33)21-12-18(6-8-30-21)35-17-4-2-14-7-9-32(13-15(14)10-17)23(34)31-16-3-5-20(25)19(11-16)24(26,27)28;/h2-6,8,10-12H,7,9,13H2,1H3,(H,29,33)(H,31,34);1H4
InChIKeyQYMSUNZDIMENQC-UHFFFAOYSA-N
MW520.94 g/mol
LogP6.13
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane

N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane (PubChem CID 160554517) has the molecular formula C25H24ClF3N4O3 and a molecular weight of 520.94 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
PubChem CID160554517
Molecular FormulaC25H24ClF3N4O3
Molecular Weight520.94 g/mol
Exact Mass520.15
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
SMILESC.CNC(=O)c1cc(Oc2ccc3c(c2)CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C24H20ClF3N4O3.CH4/c1-29-22(33)21-12-18(6-8-30-21)35-17-4-2-14-7-9-32(13-15(14)10-17)23(34)31-16-3-5-20(25)19(11-16)24(26,27)28;/h2-6,8,10-12H,7,9,13H2,1H3,(H,29,33)(H,31,34);1H4
InChIKeyQYMSUNZDIMENQC-UHFFFAOYSA-N
XLogP6.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-N-[4-(trifluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 66721650
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
CID 162206911
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58902269
N-(4-butylphenyl)-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 69434633
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
1-N'-[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 154633283
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]phenoxy]-N-methylpyridine-2-carboxamide
CID 125337923
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58674628
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
4-[3-[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11306141

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane (CID 160554517) is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane is C.CNC(=O)c1cc(Oc2ccc3c(c2)CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane?
The InChIKey is QYMSUNZDIMENQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3.CH4/c1-29-22(33)21-12-18(6-8-30-21)35-17-4-2-14-7-9-32(13-15(14)10-17)23(34)31-16-3-5-20(25)19(11-16)24(26,27)28;/h2-6,8,10-12H,7,9,13H2,1H3,(H,29,33)(H,31,34);1H4.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane?
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane has a molecular weight of 520.94 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane is sourced from PubChem (CID 160554517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).