4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide

C21H18ClF3N4O3 — CID 163460788

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
SMILESCC1CC(Oc2ccnc(C(N)=O)c2)=CC=C1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF3N4O3/c1-11-8-13(32-14-6-7-27-18(10-14)19(26)30)3-5-17(11)29-20(31)28-12-2-4-16(22)15(9-12)21(23,24)25/h2-7,9-11H,8H2,1H3,(H2,26,30)(H2,28,29,31)
InChIKeyBOJGJITUEAWLIM-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.86
Rot. Bonds5

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide (PubChem CID 163460788) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
PubChem CID163460788
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
SMILESCC1CC(Oc2ccnc(C(N)=O)c2)=CC=C1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF3N4O3/c1-11-8-13(32-14-6-7-27-18(10-14)19(26)30)3-5-17(11)29-20(31)28-12-2-4-16(22)15(9-12)21(23,24)25/h2-7,9-11H,8H2,1H3,(H2,26,30)(H2,28,29,31)
InChIKeyBOJGJITUEAWLIM-UHFFFAOYSA-N
XLogP4.86
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide;trifluoromethanesulfonic acid
CID 71511492
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
2-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-2-oxoacetamide
CID 141458307
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
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]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide;hydrate
CID 91810343
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 86566353
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide (CID 163460788) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide is CC1CC(Oc2ccnc(C(N)=O)c2)=CC=C1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide?
The InChIKey is BOJGJITUEAWLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-11-8-13(32-14-6-7-27-18(10-14)19(26)30)3-5-17(11)29-20(31)28-12-2-4-16(22)15(9-12)21(23,24)25/h2-7,9-11H,8H2,1H3,(H2,26,30)(H2,28,29,31).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-5-methylcyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 163460788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).