[2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone

C32H40F2N2O2 — CID 46892957

IUPAC[2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
SMILESCOc1cccc2c1CCCC21CNCC1C(=O)N1CCC(c2ccccc2)CC1C1CCCC(F)(F)C1
InChIInChI=1S/C32H40F2N2O2/c1-38-29-13-5-12-26-25(29)11-7-15-31(26)21-35-20-27(31)30(37)36-17-14-23(22-8-3-2-4-9-22)18-28(36)24-10-6-16-32(33,34)19-24/h2-5,8-9,12-13,23-24,27-28,35H,6-7,10-11,14-21H2,1H3
InChIKeyDLPWZJNSHUCNKS-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.09
Rot. Bonds4

About [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone

[2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone (PubChem CID 46892957) has the molecular formula C32H40F2N2O2 and a molecular weight of 522.68 g/mol. Its IUPAC name is [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone.

Molecular Properties

Compound Name[2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
PubChem CID46892957
Molecular FormulaC32H40F2N2O2
Molecular Weight522.68 g/mol
Exact Mass522.31
IUPAC Name[2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone
SMILESCOc1cccc2c1CCCC21CNCC1C(=O)N1CCC(c2ccccc2)CC1C1CCCC(F)(F)C1
InChIInChI=1S/C32H40F2N2O2/c1-38-29-13-5-12-26-25(29)11-7-15-31(26)21-35-20-27(31)30(37)36-17-14-23(22-8-3-2-4-9-22)18-28(36)24-10-6-16-32(33,34)19-24/h2-5,8-9,12-13,23-24,27-28,35H,6-7,10-11,14-21H2,1H3
InChIKeyDLPWZJNSHUCNKS-UHFFFAOYSA-N
XLogP6.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone?
The IUPAC name of [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone (CID 46892957) is [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone.
What is the SMILES notation for [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone?
The canonical SMILES for [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone is COc1cccc2c1CCCC21CNCC1C(=O)N1CCC(c2ccccc2)CC1C1CCCC(F)(F)C1.
What is the InChIKey of [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone?
The InChIKey is DLPWZJNSHUCNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O2/c1-38-29-13-5-12-26-25(29)11-7-15-31(26)21-35-20-27(31)30(37)36-17-14-23(22-8-3-2-4-9-22)18-28(36)24-10-6-16-32(33,34)19-24/h2-5,8-9,12-13,23-24,27-28,35H,6-7,10-11,14-21H2,1H3.
What are the key properties of [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone?
[2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone has a molecular weight of 522.68 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl)methanone is sourced from PubChem (CID 46892957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).