QECCSCJSJOOMIO-UHFFFAOYSA-N

C₃₁H₃₄ClF₃N₈O₃ — CID 155098312

About QECCSCJSJOOMIO-UHFFFAOYSA-N

QECCSCJSJOOMIO-UHFFFAOYSA-N (PubChem CID 155098312) has the molecular formula C₃₁H₃₄ClF₃N₈O₃ and a molecular weight of 659.11 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: QECCSCJSJOOMIO-UHFFFAOYSA-N
• PubChem CID: 155098312
• Molecular Formula: C₃₁H₃₄ClF₃N₈O₃
• Molecular Weight: 659.11 g/mol
• Exact Mass: 658.24
• IUPAC Name: N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2cn(CC3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2C3CN(C(=O)C4CCNCC4)CC32)c(Cl)c1
• InChI: InChI=1S/C31H34ClF3N8O3/c1-41-24(22-15-43(12-16-2-3-16)40-26(22)31(33,34)35)11-37-27(41)29(45)38-18-4-5-19(23(32)10-18)28(44)39-25-20-13-42(14-21(20)25)30(46)17-6-8-36-9-7-17/h4-5,10-11,15-17,20-21,25,36H,2-3,6-9,12-14H2,1H3,(H,38,45)(H,39,44)
• InChIKey: QECCSCJSJOOMIO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.11
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of QECCSCJSJOOMIO-UHFFFAOYSA-N?

The IUPAC name of QECCSCJSJOOMIO-UHFFFAOYSA-N (CID 155098312) is N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for QECCSCJSJOOMIO-UHFFFAOYSA-N?

The canonical SMILES for QECCSCJSJOOMIO-UHFFFAOYSA-N is Cn1c(-c2cn(CC3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2C3CN(C(=O)C4CCNCC4)CC32)c(Cl)c1.

What is the InChIKey of QECCSCJSJOOMIO-UHFFFAOYSA-N?

The InChIKey is QECCSCJSJOOMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N8O3/c1-41-24(22-15-43(12-16-2-3-16)40-26(22)31(33,34)35)11-37-27(41)29(45)38-18-4-5-19(23(32)10-18)28(44)39-25-20-13-42(14-21(20)25)30(46)17-6-8-36-9-7-17/h4-5,10-11,15-17,20-21,25,36H,2-3,6-9,12-14H2,1H3,(H,38,45)(H,39,44).

What are the key properties of QECCSCJSJOOMIO-UHFFFAOYSA-N?

QECCSCJSJOOMIO-UHFFFAOYSA-N has a molecular weight of 659.11 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for QECCSCJSJOOMIO-UHFFFAOYSA-N is sourced from PubChem (CID 155098312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155098312 — identifiers, structure, computed properties (public domain)

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