3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

C31H24ClF6N3O3 — CID 89236088

IUPAC3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NCc2c(-c3ccc(C(=O)NCCC(=O)O)nc3)cc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C31H24ClF6N3O3/c1-17-12-21(32)5-8-23(17)18-2-6-22(7-3-18)40-16-25-24(13-20(30(33,34)35)14-26(25)31(36,37)38)19-4-9-27(41-15-19)29(44)39-11-10-28(42)43/h2-9,12-15,40H,10-11,16H2,1H3,(H,39,44)(H,42,43)
InChIKeyMBRFAZMCDQZXKR-UHFFFAOYSA-N
MW635.99 g/mol
LogP8.23
Rot. Bonds9

About 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 89236088) has the molecular formula C31H24ClF6N3O3 and a molecular weight of 635.99 g/mol. Its IUPAC name is 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID89236088
Molecular FormulaC31H24ClF6N3O3
Molecular Weight635.99 g/mol
Exact Mass635.14
IUPAC Name3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NCc2c(-c3ccc(C(=O)NCCC(=O)O)nc3)cc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C31H24ClF6N3O3/c1-17-12-21(32)5-8-23(17)18-2-6-22(7-3-18)40-16-25-24(13-20(30(33,34)35)14-26(25)31(36,37)38)19-4-9-27(41-15-19)29(44)39-11-10-28(42)43/h2-9,12-15,40H,10-11,16H2,1H3,(H,39,44)(H,42,43)
InChIKeyMBRFAZMCDQZXKR-UHFFFAOYSA-N
XLogP8.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.99
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
ethyl 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
CID 86674261
3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060094
3-[[5-[2-[[3-chloro-4-(2-chloro-4-methoxyphenyl)anilino]methyl]-3-cyclopropyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059862
3-[[5-[2-[[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89235910
5-[5-[3-chloro-2-[[4-(4-chlorophenyl)anilino]methyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 157274940
3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060064
3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060135
5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
CID 148724152
3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059986
3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059948
3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060180

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 89236088) is 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cc(Cl)ccc1-c1ccc(NCc2c(-c3ccc(C(=O)NCCC(=O)O)nc3)cc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is MBRFAZMCDQZXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF6N3O3/c1-17-12-21(32)5-8-23(17)18-2-6-22(7-3-18)40-16-25-24(13-20(30(33,34)35)14-26(25)31(36,37)38)19-4-9-27(41-15-19)29(44)39-11-10-28(42)43/h2-9,12-15,40H,10-11,16H2,1H3,(H,39,44)(H,42,43).
What are the key properties of 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 635.99 g/mol, XLogP of 8.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[[4-(4-chloro-2-methylphenyl)anilino]methyl]-3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 89236088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).