2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol

C29H35F3N2O4 — CID 142803089

IUPAC2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol
SMILESCC(C)c1ccc(N(CCCc2ccc(OC(C)(C)C(O)O)cc2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C29H35F3N2O4/c1-20(2)23-11-16-26(33-18-23)34(19-22-9-14-25(15-10-22)38-29(30,31)32)17-5-6-21-7-12-24(13-8-21)37-28(3,4)27(35)36/h7-16,18,20,27,35-36H,5-6,17,19H2,1-4H3
InChIKeyHYFDMVWDYQWKTN-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.21
Rot. Bonds12

About 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol

2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol (PubChem CID 142803089) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol
PubChem CID142803089
Molecular FormulaC29H35F3N2O4
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Name2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol
SMILESCC(C)c1ccc(N(CCCc2ccc(OC(C)(C)C(O)O)cc2)Cc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C29H35F3N2O4/c1-20(2)23-11-16-26(33-18-23)34(19-22-9-14-25(15-10-22)38-29(30,31)32)17-5-6-21-7-12-24(13-8-21)37-28(3,4)27(35)36/h7-16,18,20,27,35-36H,5-6,17,19H2,1-4H3
InChIKeyHYFDMVWDYQWKTN-UHFFFAOYSA-N
XLogP6.21
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803223
ethyl 2-[4-[2-[(5-formyl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 59643273
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321
2-[4-[2-[[5-(furan-3-yl)-2-pyridinyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643205
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 111488549
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine
CID 69099784
1-[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]-4-(trifluoromethoxy)benzene
CID 146530214
N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528832
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol?
The IUPAC name of 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol (CID 142803089) is 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol.
What is the SMILES notation for 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol?
The canonical SMILES for 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol is CC(C)c1ccc(N(CCCc2ccc(OC(C)(C)C(O)O)cc2)Cc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol?
The InChIKey is HYFDMVWDYQWKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c1-20(2)23-11-16-26(33-18-23)34(19-22-9-14-25(15-10-22)38-29(30,31)32)17-5-6-21-7-12-24(13-8-21)37-28(3,4)27(35)36/h7-16,18,20,27,35-36H,5-6,17,19H2,1-4H3.
What are the key properties of 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol?
2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol has a molecular weight of 532.60 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[(5-propan-2-yl-2-pyridinyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propyl]phenoxy]propane-1,1-diol is sourced from PubChem (CID 142803089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).