methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C30H29ClF2N4O2S — CID 155777094

About methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 155777094) has the molecular formula C30H29ClF2N4O2S and a molecular weight of 583.10 g/mol. Its IUPAC name is methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 155777094
• Molecular Formula: C30H29ClF2N4O2S
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.17
• IUPAC Name: methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• SMILES: COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(C(c2ccccc2)c2cccc(Cl)c2F)C(C)C1
• InChI: InChI=1S/C30H29ClF2N4O2S/c1-19-17-30(28(38)39-2,18-24-23(32)11-12-25(35-24)36-29-34-14-16-40-29)13-15-37(19)27(20-7-4-3-5-8-20)21-9-6-10-22(31)26(21)33/h3-12,14,16,19,27H,13,15,17-18H2,1-2H3,(H,34,35,36)
• InChIKey: PHZXNFRHWUKMQV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 155777094) is methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(C(c2ccccc2)c2cccc(Cl)c2F)C(C)C1.

What is the InChIKey of methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is PHZXNFRHWUKMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O2S/c1-19-17-30(28(38)39-2,18-24-23(32)11-12-25(35-24)36-29-34-14-16-40-29)13-15-37(19)27(20-7-4-3-5-8-20)21-9-6-10-22(31)26(21)33/h3-12,14,16,19,27H,13,15,17-18H2,1-2H3,(H,34,35,36).

What are the key properties of methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 583.10 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3-chloro-2-fluorophenyl)-phenylmethyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 155777094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).