N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide

C29H30F4N4O — CID 169283917

About N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide

N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 169283917) has the molecular formula C29H30F4N4O and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 169283917
• Molecular Formula: C29H30F4N4O
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(C#CCNC(=O)C2CC2c2ccccc2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C29H30F4N4O/c1-36-14-12-26(24(30)17-36)35-25-10-5-11-27-23(25)15-20(37(27)18-29(31,32)33)9-6-13-34-28(38)22-16-21(22)19-7-3-2-4-8-19/h2-5,7-8,10-11,15,21-22,24,26,35H,12-14,16-18H2,1H3,(H,34,38)/t21?,22?,24-,26+/m0/s1
• InChIKey: WKTKNVIAXJARBO-AHAKQSSWSA-N
• XLogP: 4.93
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide (CID 169283917) is N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide is CN1CC[C@@H](Nc2cccc3c2cc(C#CCNC(=O)C2CC2c2ccccc2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is WKTKNVIAXJARBO-AHAKQSSWSA-N. The full InChI is InChI=1S/C29H30F4N4O/c1-36-14-12-26(24(30)17-36)35-25-10-5-11-27-23(25)15-20(37(27)18-29(31,32)33)9-6-13-34-28(38)22-16-21(22)19-7-3-2-4-8-19/h2-5,7-8,10-11,15,21-22,24,26,35H,12-14,16-18H2,1H3,(H,34,38)/t21?,22?,24-,26+/m0/s1.

What are the key properties of N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide?

N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 169283917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).