2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol

C25H34F3N5O2 — CID 170049609

IUPAC2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol
SMILESCC(CCc1ccc2c(c1)OCC2)N1CCCN(c2ncc(C(NCCO)C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H34F3N5O2/c1-18(3-4-19-5-6-20-7-14-35-22(20)15-19)32-9-2-10-33(12-11-32)24-30-16-21(17-31-24)23(25(26,27)28)29-8-13-34/h5-6,15-18,23,29,34H,2-4,7-14H2,1H3
InChIKeyNWZGMGPDKRMGQC-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.13
Rot. Bonds9

About 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol

2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol (PubChem CID 170049609) has the molecular formula C25H34F3N5O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol
PubChem CID170049609
Molecular FormulaC25H34F3N5O2
Molecular Weight493.57 g/mol
Exact Mass493.27
IUPAC Name2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol
SMILESCC(CCc1ccc2c(c1)OCC2)N1CCCN(c2ncc(C(NCCO)C(F)(F)F)cn2)CC1
InChIInChI=1S/C25H34F3N5O2/c1-18(3-4-19-5-6-20-7-14-35-22(20)15-19)32-9-2-10-33(12-11-32)24-30-16-21(17-31-24)23(25(26,27)28)29-8-13-34/h5-6,15-18,23,29,34H,2-4,7-14H2,1H3
InChIKeyNWZGMGPDKRMGQC-UHFFFAOYSA-N
XLogP3.13
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]cyclohexan-1-ol
CID 130366543
CID 167102161
CID 167102161
3-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]oxetan-3-ol
CID 130366453
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 153306256
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 142414040
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-λ4-sulfane
CID 142413984
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)-4-methylpentyl]piperazin-1-yl]-N-[dimethyl(oxo)-λ6-sulfanylidene]pyrimidine-5-carboxamide
CID 142414032
1-[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
CID 170048089
6-(2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran
CID 59832132
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
CID 142414088
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-4-(methylaminomethyl)pyrimidine-5-carbaldehyde
CID 166989736
3-[4-[4-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperazin-1-yl]pyrazol-1-yl]-1,1,1-trifluoropropan-2-ol
CID 130376972

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol?
The IUPAC name of 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol (CID 170049609) is 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol.
What is the SMILES notation for 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol?
The canonical SMILES for 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol is CC(CCc1ccc2c(c1)OCC2)N1CCCN(c2ncc(C(NCCO)C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol?
The InChIKey is NWZGMGPDKRMGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O2/c1-18(3-4-19-5-6-20-7-14-35-22(20)15-19)32-9-2-10-33(12-11-32)24-30-16-21(17-31-24)23(25(26,27)28)29-8-13-34/h5-6,15-18,23,29,34H,2-4,7-14H2,1H3.
What are the key properties of 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol?
2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol has a molecular weight of 493.57 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[4-[4-(2,3-dihydro-1-benzofuran-6-yl)butan-2-yl]-1,4-diazepan-1-yl]pyrimidin-5-yl]-2,2,2-trifluoroethyl]amino]ethanol is sourced from PubChem (CID 170049609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).