(4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H29ClF3N3O6 — CID 162560132

About (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

(4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 162560132) has the molecular formula C26H29ClF3N3O6 and a molecular weight of 571.98 g/mol. Its IUPAC name is (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 162560132
• Molecular Formula: C26H29ClF3N3O6
• Molecular Weight: 571.98 g/mol
• Exact Mass: 571.17
• IUPAC Name: (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC1(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC2CCC(OC(=O)O)CC2)C3)CC=C(Cl)C=C1C(F)(F)F
• InChI: InChI=1S/C26H29ClF3N3O6/c1-25(10-8-17(27)13-21(25)26(28,29)30)32-22(34)31-18-3-2-16-14-33(11-9-15(16)12-18)23(35)38-19-4-6-20(7-5-19)39-24(36)37/h2-3,8,12-13,19-20H,4-7,9-11,14H2,1H3,(H,36,37)(H2,31,32,34)
• InChIKey: JCBXNHIYCDHQNN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.98
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of (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) is (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1(NC(=O)Nc2ccc3c(c2)CCN(C(=O)OC2CCC(OC(=O)O)CC2)C3)CC=C(Cl)C=C1C(F)(F)F.

What is the InChIKey of (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is JCBXNHIYCDHQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O6/c1-25(10-8-17(27)13-21(25)26(28,29)30)32-22(34)31-18-3-2-16-14-33(11-9-15(16)12-18)23(35)38-19-4-6-20(7-5-19)39-24(36)37/h2-3,8,12-13,19-20H,4-7,9-11,14H2,1H3,(H,36,37)(H2,31,32,34).

What are the key properties of (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

(4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 571.98 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162560132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).