2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

C26H28F3N3O5 — CID 66935844

IUPAC2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C2)CC1
InChIInChI=1S/C26H28F3N3O5/c27-26(28,29)19-2-1-3-20(14-19)30-24(35)31-21-7-6-18-15-32(11-10-17(18)13-21)25(36)37-22-8-4-16(5-9-22)12-23(33)34/h1-3,6-7,13-14,16,22H,4-5,8-12,15H2,(H,33,34)(H2,30,31,35)
InChIKeyUQMVYSMTPWBPBP-UHFFFAOYSA-N
MW519.52 g/mol
LogP5.88
Rot. Bonds5

About 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid

2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (PubChem CID 66935844) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
PubChem CID66935844
Molecular FormulaC26H28F3N3O5
Molecular Weight519.52 g/mol
Exact Mass519.20
IUPAC Name2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC(=O)N2CCc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C2)CC1
InChIInChI=1S/C26H28F3N3O5/c27-26(28,29)19-2-1-3-20(14-19)30-24(35)31-21-7-6-18-15-32(11-10-17(18)13-21)25(36)37-22-8-4-16(5-9-22)12-23(33)34/h1-3,6-7,13-14,16,22H,4-5,8-12,15H2,(H,33,34)(H2,30,31,35)
InChIKeyUQMVYSMTPWBPBP-UHFFFAOYSA-N
XLogP5.88
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 50992366
2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 66935613
2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
CID 70793710
2-[4-[6-[3-(2,3-difluorophenyl)-2-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 160546550
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
CID 66935967
(4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162560132
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590679
1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 46384446
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108977296
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935732
tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid (CID 66935844) is 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC(=O)N2CCc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
The InChIKey is UQMVYSMTPWBPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O5/c27-26(28,29)19-2-1-3-20(14-19)30-24(35)31-21-7-6-18-15-32(11-10-17(18)13-21)25(36)37-22-8-4-16(5-9-22)12-23(33)34/h1-3,6-7,13-14,16,22H,4-5,8-12,15H2,(H,33,34)(H2,30,31,35).
What are the key properties of 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid?
2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid has a molecular weight of 519.52 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 66935844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).