N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

C26H29FN6O4 — CID 129256199

About N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 129256199) has the molecular formula C26H29FN6O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 129256199
• Molecular Formula: C26H29FN6O4
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
• SMILES: NCc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1OC1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C26H29FN6O4/c27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25/h1-5,8-9,14,19-21,23,34H,6-7,10-13,28H2,(H,31,36)(H,29,30,32)/t19?,20?,21-,23?/m1/s1
• InChIKey: YWHGEIMWPNWKNM-FENBHTNASA-N
• XLogP: 1.98
• TPSA: 146.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (CID 129256199) is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is NCc1cc(-c2cccc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1OC1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is YWHGEIMWPNWKNM-FENBHTNASA-N. The full InChI is InChI=1S/C26H29FN6O4/c27-21-12-33(24(35)13-34)7-6-23(21)37-22-5-4-16(8-17(22)11-28)15-2-1-3-18(9-15)31-26(36)20-10-19(20)25-29-14-30-32-25/h1-5,8-9,14,19-21,23,34H,6-7,10-13,28H2,(H,31,36)(H,29,30,32)/t19?,20?,21-,23?/m1/s1.

What are the key properties of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).