(3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid

C27H28F2N2O4 — CID 71452679

IUPAC(3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid
SMILESFc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1F.O=C(O)C(=O)O
InChIInChI=1S/C25H26F2N2.C2H2O4/c26-22-13-11-18(15-23(22)27)16-28-21-12-14-24(29-17-21)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20;3-1(4)2(5)6/h1-11,13,15,21,24-25,28-29H,12,14,16-17H2;(H,3,4)(H,5,6)/t21-,24-;/m1./s1
InChIKeyLICNSOSQJBIWFY-MBUMRYSBSA-N
MW482.53 g/mol
LogP4.16
Rot. Bonds6

About (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid

(3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid (PubChem CID 71452679) has the molecular formula C27H28F2N2O4 and a molecular weight of 482.53 g/mol. Its IUPAC name is (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid.

Molecular Properties

Compound Name(3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid
PubChem CID71452679
Molecular FormulaC27H28F2N2O4
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC Name(3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid
SMILESFc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1F.O=C(O)C(=O)O
InChIInChI=1S/C25H26F2N2.C2H2O4/c26-22-13-11-18(15-23(22)27)16-28-21-12-14-24(29-17-21)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20;3-1(4)2(5)6/h1-11,13,15,21,24-25,28-29H,12,14,16-17H2;(H,3,4)(H,5,6)/t21-,24-;/m1./s1
InChIKeyLICNSOSQJBIWFY-MBUMRYSBSA-N
XLogP4.16
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid?
The IUPAC name of (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid (CID 71452679) is (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid.
What is the SMILES notation for (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid?
The canonical SMILES for (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid is Fc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1F.O=C(O)C(=O)O.
What is the InChIKey of (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid?
The InChIKey is LICNSOSQJBIWFY-MBUMRYSBSA-N. The full InChI is InChI=1S/C25H26F2N2.C2H2O4/c26-22-13-11-18(15-23(22)27)16-28-21-12-14-24(29-17-21)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20;3-1(4)2(5)6/h1-11,13,15,21,24-25,28-29H,12,14,16-17H2;(H,3,4)(H,5,6)/t21-,24-;/m1./s1.
What are the key properties of (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid?
(3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid has a molecular weight of 482.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-benzhydryl-N-[(3,4-difluorophenyl)methyl]piperidin-3-amine;oxalic acid is sourced from PubChem (CID 71452679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).