[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride

C18H28ClF2N5O — CID 120955494

IUPAC[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC(F)(F)CN1)N1CCCC(c2n[nH]c(C3CCCCC3)n2)C1
InChIInChI=1S/C18H27F2N5O.ClH/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12;/h12-14,21H,1-11H2,(H,22,23,24);1H
InChIKeyNKXFBBLZWWADII-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.98
Rot. Bonds3

About [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride

[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride (PubChem CID 120955494) has the molecular formula C18H28ClF2N5O and a molecular weight of 403.91 g/mol. Its IUPAC name is [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride
PubChem CID120955494
Molecular FormulaC18H28ClF2N5O
Molecular Weight403.91 g/mol
Exact Mass403.20
IUPAC Name[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC(F)(F)CN1)N1CCCC(c2n[nH]c(C3CCCCC3)n2)C1
InChIInChI=1S/C18H27F2N5O.ClH/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12;/h12-14,21H,1-11H2,(H,22,23,24);1H
InChIKeyNKXFBBLZWWADII-UHFFFAOYSA-N
XLogP2.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride?
The IUPAC name of [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride (CID 120955494) is [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride is Cl.O=C(C1CC(F)(F)CN1)N1CCCC(c2n[nH]c(C3CCCCC3)n2)C1.
What is the InChIKey of [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride?
The InChIKey is NKXFBBLZWWADII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N5O.ClH/c19-18(20)9-14(21-11-18)17(26)25-8-4-7-13(10-25)16-22-15(23-24-16)12-5-2-1-3-6-12;/h12-14,21H,1-11H2,(H,22,23,24);1H.
What are the key properties of [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride?
[3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4,4-difluoropyrrolidin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120955494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).