(3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine

C34H34ClF2NO3 — CID 175865927

IUPAC(3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine
SMILESFc1ccc(Cl)c(F)c1CCN1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C34H34ClF2NO3/c35-29-16-17-30(36)28(33(29)37)18-19-38-20-31(39-22-25-10-4-1-5-11-25)34(41-24-27-14-8-3-9-15-27)32(21-38)40-23-26-12-6-2-7-13-26/h1-17,31-32,34H,18-24H2/t31-,32+,34?
InChIKeyJZDLHUDOPDHPBH-AGUBCAFJSA-N
MW578.10 g/mol
LogP7.23
Rot. Bonds12

About (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine

(3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine (PubChem CID 175865927) has the molecular formula C34H34ClF2NO3 and a molecular weight of 578.10 g/mol. Its IUPAC name is (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine.

Molecular Properties

Compound Name(3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine
PubChem CID175865927
Molecular FormulaC34H34ClF2NO3
Molecular Weight578.10 g/mol
Exact Mass577.22
IUPAC Name(3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine
SMILESFc1ccc(Cl)c(F)c1CCN1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C34H34ClF2NO3/c35-29-16-17-30(36)28(33(29)37)18-19-38-20-31(39-22-25-10-4-1-5-11-25)34(41-24-27-14-8-3-9-15-27)32(21-38)40-23-26-12-6-2-7-13-26/h1-17,31-32,34H,18-24H2/t31-,32+,34?
InChIKeyJZDLHUDOPDHPBH-AGUBCAFJSA-N
XLogP7.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.10
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
CID 175865933
(2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155721186
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716
(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
CID 71658430
(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155286705
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2S,3R,4R,5S)-1-(2-fluorophenyl)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 168862021
(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 11124483
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,2R,6S,7S,8S)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11566573
(1R,2S,6S,7S,8S)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11530497

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine?
The IUPAC name of (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine (CID 175865927) is (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine.
What is the SMILES notation for (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine?
The canonical SMILES for (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine is Fc1ccc(Cl)c(F)c1CCN1C[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine?
The InChIKey is JZDLHUDOPDHPBH-AGUBCAFJSA-N. The full InChI is InChI=1S/C34H34ClF2NO3/c35-29-16-17-30(36)28(33(29)37)18-19-38-20-31(39-22-25-10-4-1-5-11-25)34(41-24-27-14-8-3-9-15-27)32(21-38)40-23-26-12-6-2-7-13-26/h1-17,31-32,34H,18-24H2/t31-,32+,34?.
What are the key properties of (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine?
(3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine has a molecular weight of 578.10 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine is sourced from PubChem (CID 175865927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).