2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide

C52H52Cl2F8N6O2 — CID 158051604

About 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 158051604) has the molecular formula C52H52Cl2F8N6O2 and a molecular weight of 1015.92 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 158051604
• Molecular Formula: C52H52Cl2F8N6O2
• Molecular Weight: 1015.92 g/mol
• Exact Mass: 1014.34
• IUPAC Name: 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide
• SMILES: C[C@@H]1CC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC[C@@H]1CNC1=NCC(c2ccc(F)cc2)=C1.C[C@H]1CC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC[C@@H]1CNC1=NCC(c2ccc(F)cc2)=C1
• InChI: InChI=1S/2C26H26ClF4N3O/c2*1-15-10-21(34-25(35)22-12-19(26(29,30)31)5-9-23(22)27)8-4-17(15)13-32-24-11-18(14-33-24)16-2-6-20(28)7-3-16/h2*2-3,5-7,9,11-12,15,17,21H,4,8,10,13-14H2,1H3,(H,32,33)(H,34,35)/t15-,17+,21?;15-,17-,21?/m01/s1
• InChIKey: FJOAFNKKPKAYQC-JSXWEJJOSA-N
• XLogP: 12.24
• TPSA: 106.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.92
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide (CID 158051604) is 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide is C[C@@H]1CC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC[C@@H]1CNC1=NCC(c2ccc(F)cc2)=C1.C[C@H]1CC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC[C@@H]1CNC1=NCC(c2ccc(F)cc2)=C1.

What is the InChIKey of 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide?

The InChIKey is FJOAFNKKPKAYQC-JSXWEJJOSA-N. The full InChI is InChI=1S/2C26H26ClF4N3O/c2*1-15-10-21(34-25(35)22-12-19(26(29,30)31)5-9-23(22)27)8-4-17(15)13-32-24-11-18(14-33-24)16-2-6-20(28)7-3-16/h2*2-3,5-7,9,11-12,15,17,21H,4,8,10,13-14H2,1H3,(H,32,33)(H,34,35)/t15-,17+,21?;15-,17-,21?/m01/s1.

What are the key properties of 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide?

2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 1015.92 g/mol, XLogP of 12.24, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3S,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide;2-chloro-N-[(3R,4S)-4-[[[3-(4-fluorophenyl)-2H-pyrrol-5-yl]amino]methyl]-3-methylcyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 158051604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).