(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine

C34H41F2NO3 — CID 175865933

IUPAC(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
SMILESFC(F)C1CCC(CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)CC1
InChIInChI=1S/C34H41F2NO3/c35-34(36)30-18-16-26(17-19-30)20-37-21-31(38-23-27-10-4-1-5-11-27)33(40-25-29-14-8-3-9-15-29)32(22-37)39-24-28-12-6-2-7-13-28/h1-15,26,30-34H,16-25H2/t26?,30?,31-,32+,33?
InChIKeyRRWZVWAMJFEFFH-VOHVBWPCSA-N
MW549.70 g/mol
LogP7.13
Rot. Bonds12

About (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine

(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine (PubChem CID 175865933) has the molecular formula C34H41F2NO3 and a molecular weight of 549.70 g/mol. Its IUPAC name is (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine.

Molecular Properties

Compound Name(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
PubChem CID175865933
Molecular FormulaC34H41F2NO3
Molecular Weight549.70 g/mol
Exact Mass549.31
IUPAC Name(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
SMILESFC(F)C1CCC(CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)CC1
InChIInChI=1S/C34H41F2NO3/c35-34(36)30-18-16-26(17-19-30)20-37-21-31(38-23-27-10-4-1-5-11-27)33(40-25-29-14-8-3-9-15-29)32(22-37)39-24-28-12-6-2-7-13-28/h1-15,26,30-34H,16-25H2/t26?,30?,31-,32+,33?
InChIKeyRRWZVWAMJFEFFH-VOHVBWPCSA-N
XLogP7.13
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 175844519
3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 157039183
2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155286620
[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol
CID 155286524
4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine
CID 175865982
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716
2-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]pyridine
CID 175865963
4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine
CID 157039255
(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
CID 71658430
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
(3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine
CID 175865927

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine?
The IUPAC name of (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine (CID 175865933) is (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine.
What is the SMILES notation for (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine?
The canonical SMILES for (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine is FC(F)C1CCC(CN2C[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)C2)CC1.
What is the InChIKey of (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine?
The InChIKey is RRWZVWAMJFEFFH-VOHVBWPCSA-N. The full InChI is InChI=1S/C34H41F2NO3/c35-34(36)30-18-16-26(17-19-30)20-37-21-31(38-23-27-10-4-1-5-11-27)33(40-25-29-14-8-3-9-15-29)32(22-37)39-24-28-12-6-2-7-13-28/h1-15,26,30-34H,16-25H2/t26?,30?,31-,32+,33?.
What are the key properties of (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine?
(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine has a molecular weight of 549.70 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine is sourced from PubChem (CID 175865933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).