N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide

C23H33FN4O — CID 97281831

About N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide

N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide (PubChem CID 97281831) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide
• PubChem CID: 97281831
• Molecular Formula: C23H33FN4O
• Molecular Weight: 400.54 g/mol
• Exact Mass: 400.26
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]ccc1C(=O)N(CCN(C)C)C[C@H]1CCCN(Cc2ccccc2F)C1
• InChI: InChI=1S/C23H33FN4O/c1-18-21(10-11-25-18)23(29)28(14-13-26(2)3)16-19-7-6-12-27(15-19)17-20-8-4-5-9-22(20)24/h4-5,8-11,19,25H,6-7,12-17H2,1-3H3/t19-/m0/s1
• InChIKey: WSAFDODFUAIMJU-IBGZPJMESA-N
• XLogP: 3.38
• TPSA: 42.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.54
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide (CID 97281831) is N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide is Cc1[nH]ccc1C(=O)N(CCN(C)C)C[C@H]1CCCN(Cc2ccccc2F)C1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide?

The InChIKey is WSAFDODFUAIMJU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33FN4O/c1-18-21(10-11-25-18)23(29)28(14-13-26(2)3)16-19-7-6-12-27(15-19)17-20-8-4-5-9-22(20)24/h4-5,8-11,19,25H,6-7,12-17H2,1-3H3/t19-/m0/s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide?

N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 97281831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).