2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C25H23F3N4O3 — CID 59514531

IUPAC2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C25H23F3N4O3/c1-32(2)24-18(14-23(34)35)15-29-21(31-24)13-17-5-10-20(11-6-17)30-22(33)12-7-16-3-8-19(9-4-16)25(26,27)28/h3-12,15H,13-14H2,1-2H3,(H,30,33)(H,34,35)/b12-7+
InChIKeyDLPWHXJHKLBDDS-KPKJPENVSA-N
MW484.48 g/mol
LogP4.43
Rot. Bonds8

About 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 59514531) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID59514531
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O
InChIInChI=1S/C25H23F3N4O3/c1-32(2)24-18(14-23(34)35)15-29-21(31-24)13-17-5-10-20(11-6-17)30-22(33)12-7-16-3-8-19(9-4-16)25(26,27)28/h3-12,15H,13-14H2,1-2H3,(H,30,33)(H,34,35)/b12-7+
InChIKeyDLPWHXJHKLBDDS-KPKJPENVSA-N
XLogP4.43
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]acetic acid
CID 66876506
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
2-[4-[ethenyl(methyl)amino]-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 67679382
2-methyl-N-[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]propanamide
CID 26679746
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
(E)-N-[4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957160
2-[2-[[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
CID 74411740
N-(6-methylsulfonyl-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 126810225
2-[4-(dimethylamino)-2-[1-[4-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]ethyl]pyrimidin-5-yl]acetic acid
CID 91309768
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetate;tetraethylazanium
CID 56639961

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 59514531) is 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is DLPWHXJHKLBDDS-KPKJPENVSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-32(2)24-18(14-23(34)35)15-29-21(31-24)13-17-5-10-20(11-6-17)30-22(33)12-7-16-3-8-19(9-4-16)25(26,27)28/h3-12,15H,13-14H2,1-2H3,(H,30,33)(H,34,35)/b12-7+.
What are the key properties of 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 484.48 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-[[4-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).