3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid

C35H45F3N4O3 — CID 44536085

IUPAC3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)nc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H44N4O.C2HF3O2/c1-36(2)22-23-37(33(38)19-15-27-10-6-7-11-27)26-30-14-18-32(35-25-30)31-16-12-29(13-17-31)24-34-21-20-28-8-4-3-5-9-28;3-2(4,5)1(6)7/h3-5,8-9,12-14,16-18,25,27,34H,6-7,10-11,15,19-24,26H2,1-2H3;(H,6,7)
InChIKeyJTDQQCVUZFLQRK-UHFFFAOYSA-N
MW626.76 g/mol
LogP6.57
Rot. Bonds14

About 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid

3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536085) has the molecular formula C35H45F3N4O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID44536085
Molecular FormulaC35H45F3N4O3
Molecular Weight626.76 g/mol
Exact Mass626.34
IUPAC Name3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)nc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H44N4O.C2HF3O2/c1-36(2)22-23-37(33(38)19-15-27-10-6-7-11-27)26-30-14-18-32(35-25-30)31-16-12-29(13-17-31)24-34-21-20-28-8-4-3-5-9-28;3-2(4,5)1(6)7/h3-5,8-9,12-14,16-18,25,27,34H,6-7,10-11,15,19-24,26H2,1-2H3;(H,6,7)
InChIKeyJTDQQCVUZFLQRK-UHFFFAOYSA-N
XLogP6.57
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 56.57
H-Bond Donors ≤ 52
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-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid (CID 44536085) is 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid is CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)nc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JTDQQCVUZFLQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O.C2HF3O2/c1-36(2)22-23-37(33(38)19-15-27-10-6-7-11-27)26-30-14-18-32(35-25-30)31-16-12-29(13-17-31)24-34-21-20-28-8-4-3-5-9-28;3-2(4,5)1(6)7/h3-5,8-9,12-14,16-18,25,27,34H,6-7,10-11,15,19-24,26H2,1-2H3;(H,6,7).
What are the key properties of 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.76 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[6-[4-[(2-phenylethylamino)methyl]phenyl]-3-pyridinyl]methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).