3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine

C21H39F2N3 — CID 176796760

IUPAC3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine
SMILESCC(C)C1CCN(C2CCN(C[C@@H]3CCN(C(C)C)C3)CC2(F)F)CC1
InChIInChI=1S/C21H39F2N3/c1-16(2)19-6-11-25(12-7-19)20-8-9-24(15-21(20,22)23)13-18-5-10-26(14-18)17(3)4/h16-20H,5-15H2,1-4H3/t18-,20?/m0/s1
InChIKeyNVKDKCTVURTOEU-LROBGIAVSA-N
MW371.56 g/mol
LogP3.79
Rot. Bonds5

About 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine

3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine (PubChem CID 176796760) has the molecular formula C21H39F2N3 and a molecular weight of 371.56 g/mol. Its IUPAC name is 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine
PubChem CID176796760
Molecular FormulaC21H39F2N3
Molecular Weight371.56 g/mol
Exact Mass371.31
IUPAC Name3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine
SMILESCC(C)C1CCN(C2CCN(C[C@@H]3CCN(C(C)C)C3)CC2(F)F)CC1
InChIInChI=1S/C21H39F2N3/c1-16(2)19-6-11-25(12-7-19)20-8-9-24(15-21(20,22)23)13-18-5-10-26(14-18)17(3)4/h16-20H,5-15H2,1-4H3/t18-,20?/m0/s1
InChIKeyNVKDKCTVURTOEU-LROBGIAVSA-N
XLogP3.79
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-[4-(trifluoromethyl)piperidin-1-yl]piperidine
CID 69929292
1-(1-Tert-butylpiperidin-4-yl)-4-fluoro-3,4,5-trimethylpiperidine
CID 129258302
4,4-Difluoro-3,5-dimethyl-1-(1-methylpiperidin-4-yl)piperidine
CID 129268217
1-(1-Tert-butylpiperidin-4-yl)-4,4-difluoro-3,5-dimethylpiperidine
CID 129268293
1-[1-[1-[1-(1-Tert-butylpyrrolidin-3-yl)-2-methylpropan-2-yl]piperidin-4-yl]-2-methylpropan-2-yl]-4,4-difluoropiperidine
CID 138562986
4,4-Difluoro-1-propylpiperidine;4-methyl-1-(4,4,4-trifluorobutan-2-yl)piperidine
CID 144220997
4-[3,3-Difluoro-4-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine
CID 154670052
3,3-Difluoro-4-[3-(2-methylpropyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine
CID 154670084
4-(3,3-Difluoro-4-propylpyrrolidin-1-yl)-1-propan-2-ylpiperidine
CID 154670267
3,3-Difluoro-1-methyl-4-[3-(2-methylpropyl)pyrrolidin-1-yl]piperidine
CID 154670856
4-[3,3-Difluoro-4-(2-methylbutyl)pyrrolidin-1-yl]-1-propan-2-ylpiperidine
CID 154671076
Ethane;1-ethyl-4-(3-ethylpyrrolidin-1-yl)-3,3-difluoropiperidine
CID 154671125

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine (CID 176796760) is 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine is CC(C)C1CCN(C2CCN(C[C@@H]3CCN(C(C)C)C3)CC2(F)F)CC1.
What is the InChIKey of 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine?
The InChIKey is NVKDKCTVURTOEU-LROBGIAVSA-N. The full InChI is InChI=1S/C21H39F2N3/c1-16(2)19-6-11-25(12-7-19)20-8-9-24(15-21(20,22)23)13-18-5-10-26(14-18)17(3)4/h16-20H,5-15H2,1-4H3/t18-,20?/m0/s1.
What are the key properties of 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine?
3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine has a molecular weight of 371.56 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(4-propan-2-ylpiperidin-1-yl)-1-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 176796760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).