[(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate

C32H36Cl2FN5O4 — CID 175549715

About [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate

[(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate (PubChem CID 175549715) has the molecular formula C32H36Cl2FN5O4 and a molecular weight of 644.58 g/mol. Its IUPAC name is [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate
• PubChem CID: 175549715
• Molecular Formula: C32H36Cl2FN5O4
• Molecular Weight: 644.58 g/mol
• Exact Mass: 643.21
• IUPAC Name: [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CC[C@H](OC(N)=O)[C@H](F)C4)nc3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C32H36Cl2FN5O4/c1-20(41)37-16-21-4-7-39(8-5-21)18-22-10-23(24-12-25(33)15-26(34)13-24)14-28(11-22)43-27-2-3-31(38-17-27)40-9-6-30(29(35)19-40)44-32(36)42/h2-3,10-15,17,21,29-30H,4-9,16,18-19H2,1H3,(H2,36,42)(H,37,41)/t29-,30+/m1/s1
• InChIKey: HNLLYSPMKUSUKD-IHLOFXLRSA-N
• XLogP: 6.21
• TPSA: 110.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate?

The IUPAC name of [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate (CID 175549715) is [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate.

What is the SMILES notation for [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate?

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

What is the InChIKey of [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate?

The InChIKey is HNLLYSPMKUSUKD-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H36Cl2FN5O4/c1-20(41)37-16-21-4-7-39(8-5-21)18-22-10-23(24-12-25(33)15-26(34)13-24)14-28(11-22)43-27-2-3-31(38-17-27)40-9-6-30(29(35)19-40)44-32(36)42/h2-3,10-15,17,21,29-30H,4-9,16,18-19H2,1H3,(H2,36,42)(H,37,41)/t29-,30+/m1/s1.

What are the key properties of [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate?

[(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate has a molecular weight of 644.58 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl] carbamate is sourced from PubChem (CID 175549715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).