2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid

C23H24ClF3N2O3 — CID 67363460

IUPAC2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1
InChIInChI=1S/C23H24ClF3N2O3/c24-20-10-5-16(23(25,26)27)12-19(20)22(32)29-18-8-3-15(4-9-18)13-28-17-6-1-14(2-7-17)11-21(30)31/h1-2,5-7,10,12,15,18,28H,3-4,8-9,11,13H2,(H,29,32)(H,30,31)
InChIKeyCDUUPHUMLLMQEX-UHFFFAOYSA-N
MW468.90 g/mol
LogP5.39
Rot. Bonds7

About 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid

2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid (PubChem CID 67363460) has the molecular formula C23H24ClF3N2O3 and a molecular weight of 468.90 g/mol. Its IUPAC name is 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid
PubChem CID67363460
Molecular FormulaC23H24ClF3N2O3
Molecular Weight468.90 g/mol
Exact Mass468.14
IUPAC Name2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1
InChIInChI=1S/C23H24ClF3N2O3/c24-20-10-5-16(23(25,26)27)12-19(20)22(32)29-18-8-3-15(4-9-18)13-28-17-6-1-14(2-7-17)11-21(30)31/h1-2,5-7,10,12,15,18,28H,3-4,8-9,11,13H2,(H,29,32)(H,30,31)
InChIKeyCDUUPHUMLLMQEX-UHFFFAOYSA-N
XLogP5.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid (CID 67363460) is 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid?
The InChIKey is CDUUPHUMLLMQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O3/c24-20-10-5-16(23(25,26)27)12-19(20)22(32)29-18-8-3-15(4-9-18)13-28-17-6-1-14(2-7-17)11-21(30)31/h1-2,5-7,10,12,15,18,28H,3-4,8-9,11,13H2,(H,29,32)(H,30,31).
What are the key properties of 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid?
2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid has a molecular weight of 468.90 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methylamino]phenyl]acetic acid is sourced from PubChem (CID 67363460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).