tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate

C29H29F2N3O4S — CID 171735130

About tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (PubChem CID 171735130) has the molecular formula C29H29F2N3O4S and a molecular weight of 553.63 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 171735130
• Molecular Formula: C29H29F2N3O4S
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.18
• IUPAC Name: tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
• SMILES: [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2ccc(OC)cc2F)cc1F
• InChI: InChI=1S/C29H29F2N3O4S/c1-29(2,3)38-28(36)33-18-7-6-12-34(16-18)27(35)25-15-21(17-8-11-24(32-4)23(31)13-17)26(39-25)20-10-9-19(37-5)14-22(20)30/h8-11,13-15,18H,6-7,12,16H2,1-3,5H3,(H,33,36)/t18-/m1/s1
• InChIKey: XMZVOFHRBPHBLM-GOSISDBHSA-N
• XLogP: 7.05
• TPSA: 72.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (CID 171735130) is tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2ccc(OC)cc2F)cc1F.

What is the InChIKey of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is XMZVOFHRBPHBLM-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29F2N3O4S/c1-29(2,3)38-28(36)33-18-7-6-12-34(16-18)27(35)25-15-21(17-8-11-24(32-4)23(31)13-17)26(39-25)20-10-9-19(37-5)14-22(20)30/h8-11,13-15,18H,6-7,12,16H2,1-3,5H3,(H,33,36)/t18-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 553.63 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-(2-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171735130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).