N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid

C37H45F4N3O5 — CID 44528812

IUPACN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](Cc1ccccc1)CN1CCC(Oc2ccc(F)cc2)CC1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H44FN3O3.C2HF3O2/c36-30-12-16-33(17-13-30)42-34-18-23-39(24-19-34)27-31(26-28-8-3-1-4-9-28)37-35(40)29-10-14-32(15-11-29)41-25-7-22-38-20-5-2-6-21-38;3-2(4,5)1(6)7/h1,3-4,8-17,31,34H,2,5-7,18-27H2,(H,37,40);(H,6,7)/t31-;/m0./s1
InChIKeyVASJRANFRJERDP-YNMZEGNTSA-N
MW687.78 g/mol
LogP6.60
Rot. Bonds13

About N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44528812) has the molecular formula C37H45F4N3O5 and a molecular weight of 687.78 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44528812
Molecular FormulaC37H45F4N3O5
Molecular Weight687.78 g/mol
Exact Mass687.33
IUPAC NameN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](Cc1ccccc1)CN1CCC(Oc2ccc(F)cc2)CC1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H44FN3O3.C2HF3O2/c36-30-12-16-33(17-13-30)42-34-18-23-39(24-19-34)27-31(26-28-8-3-1-4-9-28)37-35(40)29-10-14-32(15-11-29)41-25-7-22-38-20-5-2-6-21-38;3-2(4,5)1(6)7/h1,3-4,8-17,31,34H,2,5-7,18-27H2,(H,37,40);(H,6,7)/t31-;/m0./s1
InChIKeyVASJRANFRJERDP-YNMZEGNTSA-N
XLogP6.60
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.78
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid (CID 44528812) is N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H](Cc1ccccc1)CN1CCC(Oc2ccc(F)cc2)CC1)c1ccc(OCCCN2CCCCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VASJRANFRJERDP-YNMZEGNTSA-N. The full InChI is InChI=1S/C35H44FN3O3.C2HF3O2/c36-30-12-16-33(17-13-30)42-34-18-23-39(24-19-34)27-31(26-28-8-3-1-4-9-28)37-35(40)29-10-14-32(15-11-29)41-25-7-22-38-20-5-2-6-21-38;3-2(4,5)1(6)7/h1,3-4,8-17,31,34H,2,5-7,18-27H2,(H,37,40);(H,6,7)/t31-;/m0./s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 687.78 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-2-yl]-4-(3-piperidin-1-ylpropoxy)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).