(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C24H28F3N3O4 — CID 163051413

IUPAC(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]2CO[C@H](O2)[C@H]1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H28F3N3O4/c25-24(26,27)34-18-8-6-16(7-9-18)14-28-20-19-15-32-23(33-19)21(22(20)31)30-12-10-29(11-13-30)17-4-2-1-3-5-17/h1-9,19-23,28,31H,10-15H2/t19-,20+,21-,22-,23+/m0/s1
InChIKeyBIRAPERYYOWFBF-MFKCLSPESA-N
MW479.50 g/mol
LogP2.35
Rot. Bonds6

About (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163051413) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID163051413
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@H]1[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]2CO[C@H](O2)[C@H]1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H28F3N3O4/c25-24(26,27)34-18-8-6-16(7-9-18)14-28-20-19-15-32-23(33-19)21(22(20)31)30-12-10-29(11-13-30)17-4-2-1-3-5-17/h1-9,19-23,28,31H,10-15H2/t19-,20+,21-,22-,23+/m0/s1
InChIKeyBIRAPERYYOWFBF-MFKCLSPESA-N
XLogP2.35
TPSA66.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419548
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163148833
4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577275
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419449
1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74442661
1-phenyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidine
CID 141113382
4-(4-benzylpiperidin-1-yl)-2-(1H-indol-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577214
N-[[3,5-bis(trifluoromethoxy)phenyl]methyl]-1-phenylpiperidin-4-amine
CID 90951681

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163051413) is (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@H]1[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]2CO[C@H](O2)[C@H]1N1CCN(c2ccccc2)CC1.
What is the InChIKey of (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is BIRAPERYYOWFBF-MFKCLSPESA-N. The full InChI is InChI=1S/C24H28F3N3O4/c25-24(26,27)34-18-8-6-16(7-9-18)14-28-20-19-15-32-23(33-19)21(22(20)31)30-12-10-29(11-13-30)17-4-2-1-3-5-17/h1-9,19-23,28,31H,10-15H2/t19-,20+,21-,22-,23+/m0/s1.
What are the key properties of (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 479.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163051413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).