[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone

C17H26Cl2F2N2O2 — CID 167323448

IUPAC[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESN[C@H](C1CCN(C(=O)C2CC(F)(F)C2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H26Cl2F2N2O2/c18-12-5-11(14(24)6-13(12)19)15(22)9-1-3-23(4-2-9)16(25)10-7-17(20,21)8-10/h9-15,24H,1-8,22H2/t11?,12?,13?,14?,15-/m1/s1
InChIKeyPNPGJGCAGYDTAI-ZPWMNFGTSA-N
MW399.31 g/mol
LogP2.58
Rot. Bonds3

About [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone

[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 167323448) has the molecular formula C17H26Cl2F2N2O2 and a molecular weight of 399.31 g/mol. Its IUPAC name is [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID167323448
Molecular FormulaC17H26Cl2F2N2O2
Molecular Weight399.31 g/mol
Exact Mass398.13
IUPAC Name[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESN[C@H](C1CCN(C(=O)C2CC(F)(F)C2)CC1)C1CC(Cl)C(Cl)CC1O
InChIInChI=1S/C17H26Cl2F2N2O2/c18-12-5-11(14(24)6-13(12)19)15(22)9-1-3-23(4-2-9)16(25)10-7-17(20,21)8-10/h9-15,24H,1-8,22H2/t11?,12?,13?,14?,15-/m1/s1
InChIKeyPNPGJGCAGYDTAI-ZPWMNFGTSA-N
XLogP2.58
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone (CID 167323448) is [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone is N[C@H](C1CCN(C(=O)C2CC(F)(F)C2)CC1)C1CC(Cl)C(Cl)CC1O.
What is the InChIKey of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is PNPGJGCAGYDTAI-ZPWMNFGTSA-N. The full InChI is InChI=1S/C17H26Cl2F2N2O2/c18-12-5-11(14(24)6-13(12)19)15(22)9-1-3-23(4-2-9)16(25)10-7-17(20,21)8-10/h9-15,24H,1-8,22H2/t11?,12?,13?,14?,15-/m1/s1.
What are the key properties of [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
[4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 399.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino-(4,5-dichloro-2-hydroxycyclohexyl)methyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 167323448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).