4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C35H28F9N3O4 — CID 162655767

IUPAC4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N(C)[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H28F9N3O4/c1-17-9-19(31(48)49)5-7-26(17)21-13-28(30(51-4)45-15-21)27-8-6-23(33(36,37)38)12-22(27)16-47-18(2)29(46(3)32(47)50)20-10-24(34(39,40)41)14-25(11-20)35(42,43)44/h5-15,18,29H,16H2,1-4H3,(H,48,49)/t18-,29-/m0/s1
InChIKeyMTCXCSYNQQOSJM-YRVHBCJASA-N
MW725.61 g/mol
LogP9.48
Rot. Bonds7

About 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 162655767) has the molecular formula C35H28F9N3O4 and a molecular weight of 725.61 g/mol. Its IUPAC name is 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID162655767
Molecular FormulaC35H28F9N3O4
Molecular Weight725.61 g/mol
Exact Mass725.19
IUPAC Name4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N(C)[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H28F9N3O4/c1-17-9-19(31(48)49)5-7-26(17)21-13-28(30(51-4)45-15-21)27-8-6-23(33(36,37)38)12-22(27)16-47-18(2)29(46(3)32(47)50)20-10-24(34(39,40)41)14-25(11-20)35(42,43)44/h5-15,18,29H,16H2,1-4H3,(H,48,49)/t18-,29-/m0/s1
InChIKeyMTCXCSYNQQOSJM-YRVHBCJASA-N
XLogP9.48
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.61
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 162655767) is 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)N(C)[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is MTCXCSYNQQOSJM-YRVHBCJASA-N. The full InChI is InChI=1S/C35H28F9N3O4/c1-17-9-19(31(48)49)5-7-26(17)21-13-28(30(51-4)45-15-21)27-8-6-23(33(36,37)38)12-22(27)16-47-18(2)29(46(3)32(47)50)20-10-24(34(39,40)41)14-25(11-20)35(42,43)44/h5-15,18,29H,16H2,1-4H3,(H,48,49)/t18-,29-/m0/s1.
What are the key properties of 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 725.61 g/mol, XLogP of 9.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 162655767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).