2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid

C27H21Cl2F6NO5 — CID 87561762

IUPAC2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid
SMILESCOc1ccc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)cc1C(C)C
InChIInChI=1S/C27H21Cl2F6NO5/c1-13(2)19-11-18(4-5-22(19)40-3)41-24-20(28)9-17(10-21(24)29)36(12-23(37)38)25(39)14-6-15(26(30,31)32)8-16(7-14)27(33,34)35/h4-11,13H,12H2,1-3H3,(H,37,38)
InChIKeyUMTDIUPKSUICOW-UHFFFAOYSA-N
MW624.36 g/mol
LogP8.69
Rot. Bonds8

About 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid

2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid (PubChem CID 87561762) has the molecular formula C27H21Cl2F6NO5 and a molecular weight of 624.36 g/mol. Its IUPAC name is 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid
PubChem CID87561762
Molecular FormulaC27H21Cl2F6NO5
Molecular Weight624.36 g/mol
Exact Mass623.07
IUPAC Name2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid
SMILESCOc1ccc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)cc1C(C)C
InChIInChI=1S/C27H21Cl2F6NO5/c1-13(2)19-11-18(4-5-22(19)40-3)41-24-20(28)9-17(10-21(24)29)36(12-23(37)38)25(39)14-6-15(26(30,31)32)8-16(7-14)27(33,34)35/h4-11,13H,12H2,1-3H3,(H,37,38)
InChIKeyUMTDIUPKSUICOW-UHFFFAOYSA-N
XLogP8.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.36
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid?
The IUPAC name of 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid (CID 87561762) is 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid.
What is the SMILES notation for 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid?
The canonical SMILES for 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid is COc1ccc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)cc1C(C)C.
What is the InChIKey of 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid?
The InChIKey is UMTDIUPKSUICOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F6NO5/c1-13(2)19-11-18(4-5-22(19)40-3)41-24-20(28)9-17(10-21(24)29)36(12-23(37)38)25(39)14-6-15(26(30,31)32)8-16(7-14)27(33,34)35/h4-11,13H,12H2,1-3H3,(H,37,38).
What are the key properties of 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid?
2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid has a molecular weight of 624.36 g/mol, XLogP of 8.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid is sourced from PubChem (CID 87561762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).