4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C32H30F3N5O5 — CID 164610465

IUPAC4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cncc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H30F3N5O5/c1-17-10-20(29(41)42)6-8-23(17)19-7-9-27(44-5)24(12-19)25-15-37-30(39(3)4)38-26(25)16-40-18(2)28(45-31(40)43)21-11-22(14-36-13-21)32(33,34)35/h6-15,18,28H,16H2,1-5H3,(H,41,42)/t18-,28-/m0/s1
InChIKeyXBMFQAVLYZOICP-JMQGSBJISA-N
MW621.62 g/mol
LogP6.39
Rot. Bonds8

About 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164610465) has the molecular formula C32H30F3N5O5 and a molecular weight of 621.62 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164610465
Molecular FormulaC32H30F3N5O5
Molecular Weight621.62 g/mol
Exact Mass621.22
IUPAC Name4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cncc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H30F3N5O5/c1-17-10-20(29(41)42)6-8-23(17)19-7-9-27(44-5)24(12-19)25-15-37-30(39(3)4)38-26(25)16-40-18(2)28(45-31(40)43)21-11-22(14-36-13-21)32(33,34)35/h6-15,18,28H,16H2,1-5H3,(H,41,42)/t18-,28-/m0/s1
InChIKeyXBMFQAVLYZOICP-JMQGSBJISA-N
XLogP6.39
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 164610465) is 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N(C)C)nc1CN1C(=O)O[C@H](c2cncc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is XBMFQAVLYZOICP-JMQGSBJISA-N. The full InChI is InChI=1S/C32H30F3N5O5/c1-17-10-20(29(41)42)6-8-23(17)19-7-9-27(44-5)24(12-19)25-15-37-30(39(3)4)38-26(25)16-40-18(2)28(45-31(40)43)21-11-22(14-36-13-21)32(33,34)35/h6-15,18,28H,16H2,1-5H3,(H,41,42)/t18-,28-/m0/s1.
What are the key properties of 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 621.62 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)-4-[[(4S,5R)-4-methyl-2-oxo-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164610465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).