3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

C37H47F3N4O3 — CID 44536133

IUPAC3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCC1CCCC1)N(Cc1ccc(-c2ccc(CNCCc3ccccn3)cc2)cc1)CC1CCCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H46N4O.C2HF3O2/c40-35(20-15-28-7-1-2-8-28)39(27-34-10-4-6-23-38-34)26-30-13-18-32(19-14-30)31-16-11-29(12-17-31)25-36-24-21-33-9-3-5-22-37-33;3-2(4,5)1(6)7/h3,5,9,11-14,16-19,22,28,34,36,38H,1-2,4,6-8,10,15,20-21,23-27H2;(H,6,7)
InChIKeyWWKAKQBNXUHSFA-UHFFFAOYSA-N
MW652.80 g/mol
LogP7.16
Rot. Bonds13

About 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536133) has the molecular formula C37H47F3N4O3 and a molecular weight of 652.80 g/mol. Its IUPAC name is 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID44536133
Molecular FormulaC37H47F3N4O3
Molecular Weight652.80 g/mol
Exact Mass652.36
IUPAC Name3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCC1CCCC1)N(Cc1ccc(-c2ccc(CNCCc3ccccn3)cc2)cc1)CC1CCCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H46N4O.C2HF3O2/c40-35(20-15-28-7-1-2-8-28)39(27-34-10-4-6-23-38-34)26-30-13-18-32(19-14-30)31-16-11-29(12-17-31)25-36-24-21-33-9-3-5-22-37-33;3-2(4,5)1(6)7/h3,5,9,11-14,16-19,22,28,34,36,38H,1-2,4,6-8,10,15,20-21,23-27H2;(H,6,7)
InChIKeyWWKAKQBNXUHSFA-UHFFFAOYSA-N
XLogP7.16
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid (CID 44536133) is 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid is O=C(CCC1CCCC1)N(Cc1ccc(-c2ccc(CNCCc3ccccn3)cc2)cc1)CC1CCCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WWKAKQBNXUHSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O.C2HF3O2/c40-35(20-15-28-7-1-2-8-28)39(27-34-10-4-6-23-38-34)26-30-13-18-32(19-14-30)31-16-11-29(12-17-31)25-36-24-21-33-9-3-5-22-37-33;3-2(4,5)1(6)7/h3,5,9,11-14,16-19,22,28,34,36,38H,1-2,4,6-8,10,15,20-21,23-27H2;(H,6,7).
What are the key properties of 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 652.80 g/mol, XLogP of 7.16, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-(piperidin-2-ylmethyl)-N-[[4-[4-[(2-pyridin-2-ylethylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).