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

C36H44Cl2FN5O4 — CID 146251896

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

tert-butyl N-[(3S,4R)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl]carbamate (PubChem CID 146251896) has the molecular formula C36H44Cl2FN5O4 and a molecular weight of 700.68 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-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: tert-butyl N-[(3S,4R)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl]carbamate
• PubChem CID: 146251896
• Molecular Formula: C36H44Cl2FN5O4
• Molecular Weight: 700.68 g/mol
• Exact Mass: 699.28
• IUPAC Name: tert-butyl N-[(3S,4R)-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](NC(=O)OC(C)(C)C)[C@@H](F)C4)nc3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C36H44Cl2FN5O4/c1-23(45)40-19-24-7-10-43(11-8-24)21-25-13-26(27-15-28(37)18-29(38)16-27)17-31(14-25)47-30-5-6-34(41-20-30)44-12-9-33(32(39)22-44)42-35(46)48-36(2,3)4/h5-6,13-18,20,24,32-33H,7-12,19,21-22H2,1-4H3,(H,40,45)(H,42,46)/t32-,33+/m0/s1
• InChIKey: PISPBWIKUHNOBE-JHOUSYSJSA-N
• XLogP: 7.64
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.68
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-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 tert-butyl N-[(3S,4R)-1-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]-3-fluoropiperidin-4-yl]carbamate (CID 146251896) is tert-butyl N-[(3S,4R)-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 tert-butyl N-[(3S,4R)-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 tert-butyl N-[(3S,4R)-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](NC(=O)OC(C)(C)C)[C@@H](F)C4)nc3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is PISPBWIKUHNOBE-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H44Cl2FN5O4/c1-23(45)40-19-24-7-10-43(11-8-24)21-25-13-26(27-15-28(37)18-29(38)16-27)17-31(14-25)47-30-5-6-34(41-20-30)44-12-9-33(32(39)22-44)42-35(46)48-36(2,3)4/h5-6,13-18,20,24,32-33H,7-12,19,21-22H2,1-4H3,(H,40,45)(H,42,46)/t32-,33+/m0/s1.

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

tert-butyl N-[(3S,4R)-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 700.68 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4R)-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 146251896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).