1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine

C18H35F2N3 — CID 154670474

IUPAC1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(CCC2CCN(C(C)C)CC2(F)F)CC1
InChIInChI=1S/C18H35F2N3/c1-15(2)13-22-11-9-21(10-12-22)7-5-17-6-8-23(16(3)4)14-18(17,19)20/h15-17H,5-14H2,1-4H3
InChIKeyCPVNGUBCTFNQBD-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.02
Rot. Bonds6

About 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine

1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine (PubChem CID 154670474) has the molecular formula C18H35F2N3 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine
PubChem CID154670474
Molecular FormulaC18H35F2N3
Molecular Weight331.50 g/mol
Exact Mass331.28
IUPAC Name1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(CCC2CCN(C(C)C)CC2(F)F)CC1
InChIInChI=1S/C18H35F2N3/c1-15(2)13-22-11-9-21(10-12-22)7-5-17-6-8-23(16(3)4)14-18(17,19)20/h15-17H,5-14H2,1-4H3
InChIKeyCPVNGUBCTFNQBD-UHFFFAOYSA-N
XLogP3.02
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-propan-2-yl-4-[3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propyl]piperazine
CID 99837117
3,3-difluoro-1-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]piperidine
CID 66580792
3,3-difluoro-1-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]piperidine
CID 66580866
1-Methyl-4-[4-(trifluoromethyl)piperidin-1-yl]piperidine
CID 69929292
3,3-Difluoro-1-[2-(3-methylpiperidin-1-yl)ethyl]piperidine
CID 77147828
1-[2-[(3S)-3-ethylpiperidin-1-yl]ethyl]-3,3-difluoropiperidine
CID 122545506
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
2-[(1-Ethyl-4-fluoropiperidin-3-yl)methyl]-1,4-dimethylpiperazine
CID 129288871
1-Tert-butyl-3,3-difluoro-4-[2-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]propyl]piperidine
CID 130179487
1-Propan-2-yl-4-[5-[4-(trifluoromethyl)piperidin-1-yl]hexan-2-yl]piperazine
CID 132011540
1-[3-(3,3-Difluoropiperidin-1-yl)-2,3-dimethylbutan-2-yl]-4,4-difluoropiperidine
CID 134476720

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine (CID 154670474) is 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(CCC2CCN(C(C)C)CC2(F)F)CC1.
What is the InChIKey of 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine?
The InChIKey is CPVNGUBCTFNQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F2N3/c1-15(2)13-22-11-9-21(10-12-22)7-5-17-6-8-23(16(3)4)14-18(17,19)20/h15-17H,5-14H2,1-4H3.
What are the key properties of 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine?
1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine has a molecular weight of 331.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)ethyl]-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 154670474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).