1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C33H40F3N3O2 — CID 44534712

IUPAC1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCC(NCc3ccccc3-c3ccc(CNC4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C31H39N3.C2HF3O2/c1-2-8-26(9-3-1)24-34-20-18-30(19-21-34)33-23-28-10-4-7-13-31(28)27-16-14-25(15-17-27)22-32-29-11-5-6-12-29;3-2(4,5)1(6)7/h1-4,7-10,13-17,29-30,32-33H,5-6,11-12,18-24H2;(H,6,7)
InChIKeyWNHPAKCZSOMXHX-UHFFFAOYSA-N
MW567.70 g/mol
LogP6.77
Rot. Bonds9

About 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534712) has the molecular formula C33H40F3N3O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44534712
Molecular FormulaC33H40F3N3O2
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC Name1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCC(NCc3ccccc3-c3ccc(CNC4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C31H39N3.C2HF3O2/c1-2-8-26(9-3-1)24-34-20-18-30(19-21-34)33-23-28-10-4-7-13-31(28)27-16-14-25(15-17-27)22-32-29-11-5-6-12-29;3-2(4,5)1(6)7/h1-4,7-10,13-17,29-30,32-33H,5-6,11-12,18-24H2;(H,6,7)
InChIKeyWNHPAKCZSOMXHX-UHFFFAOYSA-N
XLogP6.77
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44534712) is 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCC(NCc3ccccc3-c3ccc(CNC4CCCC4)cc3)CC2)cc1.
What is the InChIKey of 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WNHPAKCZSOMXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3.C2HF3O2/c1-2-8-26(9-3-1)24-34-20-18-30(19-21-34)33-23-28-10-4-7-13-31(28)27-16-14-25(15-17-27)22-32-29-11-5-6-12-29;3-2(4,5)1(6)7/h1-4,7-10,13-17,29-30,32-33H,5-6,11-12,18-24H2;(H,6,7).
What are the key properties of 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 567.70 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).