N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C30H35Cl2FN6O2 — CID 146243611

About N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146243611) has the molecular formula C30H35Cl2FN6O2 and a molecular weight of 601.55 g/mol. Its IUPAC name is N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 146243611
• Molecular Formula: C30H35Cl2FN6O2
• Molecular Weight: 601.55 g/mol
• Exact Mass: 600.22
• IUPAC Name: N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CC[C@@H](N)[C@@H](F)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H35Cl2FN6O2/c1-19(40)35-15-20-4-7-38(8-5-20)17-21-10-28(22-12-23(31)14-24(32)13-22)37-30(11-21)41-25-2-3-29(36-16-25)39-9-6-27(34)26(33)18-39/h2-3,10-14,16,20,26-27H,4-9,15,17-18,34H2,1H3,(H,35,40)/t26-,27+/m0/s1
• InChIKey: VKNBUPYMOVGTOO-RRPNLBNLSA-N
• XLogP: 5.47
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146243611) is N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CC[C@@H](N)[C@@H](F)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

The InChIKey is VKNBUPYMOVGTOO-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H35Cl2FN6O2/c1-19(40)35-15-20-4-7-38(8-5-20)17-21-10-28(22-12-23(31)14-24(32)13-22)37-30(11-21)41-25-2-3-29(36-16-25)39-9-6-27(34)26(33)18-39/h2-3,10-14,16,20,26-27H,4-9,15,17-18,34H2,1H3,(H,35,40)/t26-,27+/m0/s1.

What are the key properties of N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?

N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 601.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-[[6-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146243611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).