cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C29H35ClF3N5O5 — CID 156770377

About cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 156770377) has the molecular formula C29H35ClF3N5O5 and a molecular weight of 626.08 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 156770377
• Molecular Formula: C29H35ClF3N5O5
• Molecular Weight: 626.08 g/mol
• Exact Mass: 625.23
• IUPAC Name: cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@@H]1CCN(C[C@@H]2c3c(OCc4nnn(C)c4C(F)(F)F)ccc(Cl)c3CCN2C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)C1=O
• InChI: InChI=1S/C29H35ClF3N5O5/c1-16-9-12-37(25(16)39)14-21-23-17(10-13-38(21)26(40)18-6-4-5-11-28(18,2)27(41)42)19(30)7-8-22(23)43-15-20-24(29(31,32)33)36(3)35-34-20/h7-8,16,18,21H,4-6,9-15H2,1-3H3,(H,41,42)/t16-,18+,21-,28+/m1/s1
• InChIKey: DEGVLHZHMCAPCD-UUBCMNFOSA-N
• XLogP: 4.64
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.08
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 156770377) is cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is C[C@@H]1CCN(C[C@@H]2c3c(OCc4nnn(C)c4C(F)(F)F)ccc(Cl)c3CCN2C(=O)[C@@H]2CCCC[C@]2(C)C(=O)O)C1=O.

What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is DEGVLHZHMCAPCD-UUBCMNFOSA-N. The full InChI is InChI=1S/C29H35ClF3N5O5/c1-16-9-12-37(25(16)39)14-21-23-17(10-13-38(21)26(40)18-6-4-5-11-28(18,2)27(41)42)19(30)7-8-22(23)43-15-20-24(29(31,32)33)36(3)35-34-20/h7-8,16,18,21H,4-6,9-15H2,1-3H3,(H,41,42)/t16-,18+,21-,28+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 626.08 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 156770377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).