2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide

C27H15Cl3F9N3O3 — CID 140859616

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide (PubChem CID 140859616) has the molecular formula C27H15Cl3F9N3O3 and a molecular weight of 706.78 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
• PubChem CID: 140859616
• Molecular Formula: C27H15Cl3F9N3O3
• Molecular Weight: 706.78 g/mol
• Exact Mass: 705.00
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide
• SMILES: Cc1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)cc(C(=O)Nc2cc(NC(=O)C(F)(F)F)c(F)cc2F)c1Cl
• InChI: InChI=1S/C27H15Cl3F9N3O3/c1-9-4-11(40-23(44)20-19(25(20,29)30)10-2-3-14(31)13(5-10)26(34,35)36)6-12(21(9)28)22(43)41-17-8-18(16(33)7-15(17)32)42-24(45)27(37,38)39/h2-8,19-20H,1H3,(H,40,44)(H,41,43)(H,42,45)/t19-,20+/m0/s1
• InChIKey: BHYMHTMWAYBCBG-VQTJNVASSA-N
• XLogP: 8.36
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide (CID 140859616) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide is Cc1cc(NC(=O)[C@H]2[C@H](c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)cc(C(=O)Nc2cc(NC(=O)C(F)(F)F)c(F)cc2F)c1Cl.

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

The InChIKey is BHYMHTMWAYBCBG-VQTJNVASSA-N. The full InChI is InChI=1S/C27H15Cl3F9N3O3/c1-9-4-11(40-23(44)20-19(25(20,29)30)10-2-3-14(31)13(5-10)26(34,35)36)6-12(21(9)28)22(43)41-17-8-18(16(33)7-15(17)32)42-24(45)27(37,38)39/h2-8,19-20H,1H3,(H,40,44)(H,41,43)(H,42,45)/t19-,20+/m0/s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide has a molecular weight of 706.78 g/mol, XLogP of 8.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-[2,4-difluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 140859616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).