1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol

C26H35F3N4O2 — CID 24736998

IUPAC1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(COc1ccccc1)CN1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C26H35F3N4O2/c27-26(28,29)25-8-7-21(17-30-25)18-32-13-9-22(10-14-32)33-12-4-11-31(15-16-33)19-23(34)20-35-24-5-2-1-3-6-24/h1-3,5-8,17,22-23,34H,4,9-16,18-20H2
InChIKeyBLPBVKSZRYDBBC-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.51
Rot. Bonds8

About 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol

1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 24736998) has the molecular formula C26H35F3N4O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol
PubChem CID24736998
Molecular FormulaC26H35F3N4O2
Molecular Weight492.59 g/mol
Exact Mass492.27
IUPAC Name1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(COc1ccccc1)CN1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C26H35F3N4O2/c27-26(28,29)25-8-7-21(17-30-25)18-32-13-9-22(10-14-32)33-12-4-11-31(15-16-33)19-23(34)20-35-24-5-2-1-3-6-24/h1-3,5-8,17,22-23,34H,4,9-16,18-20H2
InChIKeyBLPBVKSZRYDBBC-UHFFFAOYSA-N
XLogP3.51
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane
CID 24736999
1-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 118131567
morpholin-4-yl-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 24736958
N-ethyl-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane-1-carboxamide
CID 24736981
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-[4-[(2R)-3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7155116
(2-methoxyphenyl)-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]piperazin-1-yl]methanone
CID 24736924
1-[3-(azepan-1-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111108788
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
1-(4-chlorophenoxy)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 110887687

Frequently Asked Questions

What is the IUPAC name of 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol (CID 24736998) is 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol is OC(COc1ccccc1)CN1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is BLPBVKSZRYDBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O2/c27-26(28,29)25-8-7-21(17-30-25)18-32-13-9-22(10-14-32)33-12-4-11-31(15-16-33)19-23(34)20-35-24-5-2-1-3-6-24/h1-3,5-8,17,22-23,34H,4,9-16,18-20H2.
What are the key properties of 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol?
1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 492.59 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxy-3-[4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 24736998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).