3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid

C25H30F5N3O3 — CID 118898844

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(CC(=O)O)C(F)(F)F)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H30F5N3O3/c1-14(2)12-33(13-15(3)4)22-8-5-16(18(11-23(34)35)25(28,29)30)9-21(22)32-24(36)31-20-7-6-17(26)10-19(20)27/h5-10,14-15,18H,11-13H2,1-4H3,(H,34,35)(H2,31,32,36)
InChIKeyLLRWXYAXYSABOE-UHFFFAOYSA-N
MW515.52 g/mol
LogP6.85
Rot. Bonds10

About 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid (PubChem CID 118898844) has the molecular formula C25H30F5N3O3 and a molecular weight of 515.52 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid
PubChem CID118898844
Molecular FormulaC25H30F5N3O3
Molecular Weight515.52 g/mol
Exact Mass515.22
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(CC(=O)O)C(F)(F)F)cc1NC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C25H30F5N3O3/c1-14(2)12-33(13-15(3)4)22-8-5-16(18(11-23(34)35)25(28,29)30)9-21(22)32-24(36)31-20-7-6-17(26)10-19(20)27/h5-10,14-15,18H,11-13H2,1-4H3,(H,34,35)(H2,31,32,36)
InChIKeyLLRWXYAXYSABOE-UHFFFAOYSA-N
XLogP6.85
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid (CID 118898844) is 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid is CC(C)CN(CC(C)C)c1ccc(C(CC(=O)O)C(F)(F)F)cc1NC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is LLRWXYAXYSABOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F5N3O3/c1-14(2)12-33(13-15(3)4)22-8-5-16(18(11-23(34)35)25(28,29)30)9-21(22)32-24(36)31-20-7-6-17(26)10-19(20)27/h5-10,14-15,18H,11-13H2,1-4H3,(H,34,35)(H2,31,32,36).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 515.52 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 118898844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).