2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid

C23H16Cl2F4N2O3 — CID 138584019

IUPAC2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid
SMILESO=C(NCc1ccc(C(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H16Cl2F4N2O3/c24-17-9-14(10-18(25)19(17)15-3-1-2-4-16(15)23(27,28)29)31-22(34)30-11-12-5-7-13(8-6-12)20(26)21(32)33/h1-10,20H,11H2,(H,32,33)(H2,30,31,34)
InChIKeyARZPXOYDZVJJSC-UHFFFAOYSA-N
MW515.29 g/mol
LogP7.10
Rot. Bonds6

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

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid (PubChem CID 138584019) has the molecular formula C23H16Cl2F4N2O3 and a molecular weight of 515.29 g/mol. Its IUPAC name is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid
PubChem CID138584019
Molecular FormulaC23H16Cl2F4N2O3
Molecular Weight515.29 g/mol
Exact Mass514.05
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid
SMILESO=C(NCc1ccc(C(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2C(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H16Cl2F4N2O3/c24-17-9-14(10-18(25)19(17)15-3-1-2-4-16(15)23(27,28)29)31-22(34)30-11-12-5-7-13(8-6-12)20(26)21(32)33/h1-10,20H,11H2,(H,32,33)(H2,30,31,34)
InChIKeyARZPXOYDZVJJSC-UHFFFAOYSA-N
XLogP7.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.29
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583918
4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583980
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea
CID 138583938
4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
CID 138583955
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
2-[6-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-pyridinyl]acetic acid
CID 138583958
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-3-methylphenyl]acetic acid
CID 138600520
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
1-(2-chlorophenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 51046194
3-[4-[[[3-chloro-5-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propyl acetate
CID 138583969
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
CID 138583956
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[4-(2-methoxy-3-pyridinyl)phenyl]methyl]urea
CID 59708626

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid (CID 138584019) is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid is O=C(NCc1ccc(C(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid?
The InChIKey is ARZPXOYDZVJJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F4N2O3/c24-17-9-14(10-18(25)19(17)15-3-1-2-4-16(15)23(27,28)29)31-22(34)30-11-12-5-7-13(8-6-12)20(26)21(32)33/h1-10,20H,11H2,(H,32,33)(H2,30,31,34).
What are the key properties of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid?
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid has a molecular weight of 515.29 g/mol, XLogP of 7.10, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethyl)phenyl]phenyl]carbamoylamino]methyl]phenyl]-2-fluoroacetic acid is sourced from PubChem (CID 138584019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).