(3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide

C23H28F2N2O — CID 162611286

IUPAC(3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
SMILESCC[C@@]12CC3CC4(C(=O)NC5CCNCC5(F)F)C[C@](c5ccccc5)(C1)C342
InChIInChI=1S/C23H28F2N2O/c1-2-19-10-16-11-20(18(28)27-17-8-9-26-14-22(17,24)25)13-21(12-19,23(16,19)20)15-6-4-3-5-7-15/h3-7,16-17,26H,2,8-14H2,1H3,(H,27,28)/t16?,17?,19-,20?,21+,23?/m1/s1
InChIKeyYMXGZXCWMQMZDL-PVXFHFNOSA-N
MW386.49 g/mol
LogP3.64
Rot. Bonds4

About (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide

(3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide (PubChem CID 162611286) has the molecular formula C23H28F2N2O and a molecular weight of 386.49 g/mol. Its IUPAC name is (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
PubChem CID162611286
Molecular FormulaC23H28F2N2O
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
SMILESCC[C@@]12CC3CC4(C(=O)NC5CCNCC5(F)F)C[C@](c5ccccc5)(C1)C342
InChIInChI=1S/C23H28F2N2O/c1-2-19-10-16-11-20(18(28)27-17-8-9-26-14-22(17,24)25)13-21(12-19,23(16,19)20)15-6-4-3-5-7-15/h3-7,16-17,26H,2,8-14H2,1H3,(H,27,28)/t16?,17?,19-,20?,21+,23?/m1/s1
InChIKeyYMXGZXCWMQMZDL-PVXFHFNOSA-N
XLogP3.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide?
The IUPAC name of (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide (CID 162611286) is (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide.
What is the SMILES notation for (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide?
The canonical SMILES for (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide is CC[C@@]12CC3CC4(C(=O)NC5CCNCC5(F)F)C[C@](c5ccccc5)(C1)C342.
What is the InChIKey of (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide?
The InChIKey is YMXGZXCWMQMZDL-PVXFHFNOSA-N. The full InChI is InChI=1S/C23H28F2N2O/c1-2-19-10-16-11-20(18(28)27-17-8-9-26-14-22(17,24)25)13-21(12-19,23(16,19)20)15-6-4-3-5-7-15/h3-7,16-17,26H,2,8-14H2,1H3,(H,27,28)/t16?,17?,19-,20?,21+,23?/m1/s1.
What are the key properties of (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide?
(3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide has a molecular weight of 386.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(3,3-difluoropiperidin-4-yl)-5-ethyl-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide is sourced from PubChem (CID 162611286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).