4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol

C26H26F3N3O4 — CID 162790372

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol
SMILESOCC1C(O)CC(NCc2ccc3c(c2)OCO3)C1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)17-3-1-2-16(9-17)25-30-7-6-18(32-25)10-19-20(13-33)22(34)11-21(19)31-12-15-4-5-23-24(8-15)36-14-35-23/h1-9,19-22,31,33-34H,10-14H2
InChIKeySPJTZGSEFKBCJM-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.58
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol

4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol (PubChem CID 162790372) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol
PubChem CID162790372
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol
SMILESOCC1C(O)CC(NCc2ccc3c(c2)OCO3)C1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H26F3N3O4/c27-26(28,29)17-3-1-2-16(9-17)25-30-7-6-18(32-25)10-19-20(13-33)22(34)11-21(19)31-12-15-4-5-23-24(8-15)36-14-35-23/h1-9,19-22,31,33-34H,10-14H2
InChIKeySPJTZGSEFKBCJM-UHFFFAOYSA-N
XLogP3.58
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol 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

4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 162790708
4-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 55114299
3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 162790671
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091589
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
2-N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117089102
4-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 46926516
3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
CID 46337519
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2,2,2-trifluoroethoxy)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 87237386
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
CID 43078372
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45250777
N-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 1265779

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol (CID 162790372) is 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol is OCC1C(O)CC(NCc2ccc3c(c2)OCO3)C1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The InChIKey is SPJTZGSEFKBCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c27-26(28,29)17-3-1-2-16(9-17)25-30-7-6-18(32-25)10-19-20(13-33)22(34)11-21(19)31-12-15-4-5-23-24(8-15)36-14-35-23/h1-9,19-22,31,33-34H,10-14H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol?
4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol has a molecular weight of 501.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol is sourced from PubChem (CID 162790372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).