2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid

C23H15Cl2F5N2O4 — CID 138583946

IUPAC2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid
SMILESO=C(NCc1ccc(C(F)(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H15Cl2F5N2O4/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)36-23(28,29)30)32-21(35)31-11-12-5-7-13(8-6-12)22(26,27)20(33)34/h1-10H,11H2,(H,33,34)(H2,31,32,35)
InChIKeyULBXVJCCLHPRTD-UHFFFAOYSA-N
MW549.28 g/mol
LogP7.06
Rot. Bonds7

About 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid (PubChem CID 138583946) has the molecular formula C23H15Cl2F5N2O4 and a molecular weight of 549.28 g/mol. Its IUPAC name is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid
PubChem CID138583946
Molecular FormulaC23H15Cl2F5N2O4
Molecular Weight549.28 g/mol
Exact Mass548.03
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid
SMILESO=C(NCc1ccc(C(F)(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H15Cl2F5N2O4/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)36-23(28,29)30)32-21(35)31-11-12-5-7-13(8-6-12)22(26,27)20(33)34/h1-10H,11H2,(H,33,34)(H2,31,32,35)
InChIKeyULBXVJCCLHPRTD-UHFFFAOYSA-N
XLogP7.06
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.28
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid with MolForge

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Related Compounds

US10851050, Example I-37
CID 138583912
US10851050, Example I-36
CID 138583920
US10851050, Example I-38
CID 138583921
US10647665, Example 1-24
CID 138583935
US10647665, Example 1-8
CID 138583938
US10647665, Example 1-26
CID 138583947
RORgammat inverse agonist 13
CID 138583953
US10851050, Example I-34
CID 138600520
2-[4-[[[3,5-Dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 138600559
US10647665, Example 1-31
CID 139409297
US10851050, Example I-32
CID 139409298
US10851050, Example I-33
CID 139409299

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid (CID 138583946) is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid is O=C(NCc1ccc(C(F)(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is ULBXVJCCLHPRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F5N2O4/c24-16-9-14(10-17(25)19(16)15-3-1-2-4-18(15)36-23(28,29)30)32-21(35)31-11-12-5-7-13(8-6-12)22(26,27)20(33)34/h1-10H,11H2,(H,33,34)(H2,31,32,35).
What are the key properties of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid?
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 549.28 g/mol, XLogP of 7.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 138583946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).