2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid

C24H25F3N4O3 — CID 91309768

IUPAC2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid
SMILESCC(c1ccc(NC(O)c2ccc(C(F)(F)F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1
InChIInChI=1S/C24H25F3N4O3/c1-14(21-28-13-17(12-20(32)33)22(30-21)31(2)3)15-6-10-19(11-7-15)29-23(34)16-4-8-18(9-5-16)24(25,26)27/h4-11,13-14,23,29,34H,12H2,1-3H3,(H,32,33)
InChIKeyUONTWTPKSVSWDC-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.44
Rot. Bonds8

About 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid

2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid (PubChem CID 91309768) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid
PubChem CID91309768
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid
SMILESCC(c1ccc(NC(O)c2ccc(C(F)(F)F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1
InChIInChI=1S/C24H25F3N4O3/c1-14(21-28-13-17(12-20(32)33)22(30-21)31(2)3)15-6-10-19(11-7-15)29-23(34)16-4-8-18(9-5-16)24(25,26)27/h4-11,13-14,23,29,34H,12H2,1-3H3,(H,32,33)
InChIKeyUONTWTPKSVSWDC-UHFFFAOYSA-N
XLogP4.44
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 59514531
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
N-[6-[4-(1-hydroxyethyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 18673964
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
1,2-diphenyl-2-[4-(trifluoromethyl)anilino]ethanone
CID 134071873
1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540
N-tert-butyl-2-[4-(trifluoromethyl)anilino]propanamide
CID 43087018
N-propan-2-yl-5-[4-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109179578
1-[3-ethyl-6-[4-(trifluoromethyl)anilino]-2-pyridinyl]ethanone
CID 150300315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid (CID 91309768) is 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid is CC(c1ccc(NC(O)c2ccc(C(F)(F)F)cc2)cc1)c1ncc(CC(=O)O)c(N(C)C)n1.
What is the InChIKey of 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid?
The InChIKey is UONTWTPKSVSWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-14(21-28-13-17(12-20(32)33)22(30-21)31(2)3)15-6-10-19(11-7-15)29-23(34)16-4-8-18(9-5-16)24(25,26)27/h4-11,13-14,23,29,34H,12H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid has a molecular weight of 474.48 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 91309768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).