1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine

C22H32F2N2 — CID 44592531

IUPAC1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(F)cc3F)CC1)C2
InChIInChI=1S/C22H32F2N2/c1-21(2)16-6-9-22(21,3)20(12-16)25-18-7-10-26(11-8-18)14-15-4-5-17(23)13-19(15)24/h4-5,13,16,18,20,25H,6-12,14H2,1-3H3/t16-,20-,22+/m1/s1
InChIKeyVCOOTZBAKHCZJY-CNDZOEFASA-N
MW362.51 g/mol
LogP4.73
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine

1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine (PubChem CID 44592531) has the molecular formula C22H32F2N2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
PubChem CID44592531
Molecular FormulaC22H32F2N2
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(F)cc3F)CC1)C2
InChIInChI=1S/C22H32F2N2/c1-21(2)16-6-9-22(21,3)20(12-16)25-18-7-10-26(11-8-18)14-15-4-5-17(23)13-19(15)24/h4-5,13,16,18,20,25H,6-12,14H2,1-3H3/t16-,20-,22+/m1/s1
InChIKeyVCOOTZBAKHCZJY-CNDZOEFASA-N
XLogP4.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine (CID 44592531) is 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(F)cc3F)CC1)C2.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
The InChIKey is VCOOTZBAKHCZJY-CNDZOEFASA-N. The full InChI is InChI=1S/C22H32F2N2/c1-21(2)16-6-9-22(21,3)20(12-16)25-18-7-10-26(11-8-18)14-15-4-5-17(23)13-19(15)24/h4-5,13,16,18,20,25H,6-12,14H2,1-3H3/t16-,20-,22+/m1/s1.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine?
1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine has a molecular weight of 362.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidin-4-amine is sourced from PubChem (CID 44592531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).