2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid

C29H30F3N3O4 — CID 11628064

IUPAC2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CC(C)NC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C29H30F3N3O4/c1-16-13-18(5-12-23(16)39-28(3,4)27(37)38)14-17(2)34-26(36)22-15-33-25(35-24(22)19-6-7-19)20-8-10-21(11-9-20)29(30,31)32/h5,8-13,15,17,19H,6-7,14H2,1-4H3,(H,34,36)(H,37,38)
InChIKeyOLNKSTIQUZRXAP-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.95
Rot. Bonds9

About 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11628064) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11628064
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CC(C)NC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C29H30F3N3O4/c1-16-13-18(5-12-23(16)39-28(3,4)27(37)38)14-17(2)34-26(36)22-15-33-25(35-24(22)19-6-7-19)20-8-10-21(11-9-20)29(30,31)32/h5,8-13,15,17,19H,6-7,14H2,1-4H3,(H,34,36)(H,37,38)
InChIKeyOLNKSTIQUZRXAP-UHFFFAOYSA-N
XLogP5.95
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11497558
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11598947
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propyl]phenoxy]propanoic acid
CID 11677717
2-methyl-2-[2-methyl-4-[[[6-[4-(trifluoromethyl)phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]methyl]phenoxy]propanoic acid
CID 90906710
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]amino]-2-oxoethyl]phenoxy]-2-methylpropanoic acid
CID 150642021
2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-N-methylacetamide
CID 141113132
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
2-methyl-2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-yloxy]phenoxy]propanoic acid
CID 10278247
ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate
CID 67072458
2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid
CID 11605483
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid
CID 162578422

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11628064) is 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CC(C)NC(=O)c2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is OLNKSTIQUZRXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-16-13-18(5-12-23(16)39-28(3,4)27(37)38)14-17(2)34-26(36)22-15-33-25(35-24(22)19-6-7-19)20-8-10-21(11-9-20)29(30,31)32/h5,8-13,15,17,19H,6-7,14H2,1-4H3,(H,34,36)(H,37,38).
What are the key properties of 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 541.57 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11628064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).