1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine

C21H22F6N2 — CID 10837362

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine
SMILESFC(F)(F)c1cc(CNCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F6N2/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-29-14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28-29H,6-9,13-14H2
InChIKeyIPWMVUCHZLFYDN-UHFFFAOYSA-N
MW416.41 g/mol
LogP5.14
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine

1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine (PubChem CID 10837362) has the molecular formula C21H22F6N2 and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine
PubChem CID10837362
Molecular FormulaC21H22F6N2
Molecular Weight416.41 g/mol
Exact Mass416.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine
SMILESFC(F)(F)c1cc(CNCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F6N2/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-29-14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28-29H,6-9,13-14H2
InChIKeyIPWMVUCHZLFYDN-UHFFFAOYSA-N
XLogP5.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine (CID 10837362) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine is FC(F)(F)c1cc(CNCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine?
The InChIKey is IPWMVUCHZLFYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N2/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-29-14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28-29H,6-9,13-14H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine has a molecular weight of 416.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-phenylpiperidin-4-yl)methyl]methanamine is sourced from PubChem (CID 10837362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).