N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide

C22H21Cl4N5O3 — CID 155513578

About N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide

N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide (PubChem CID 155513578) has the molecular formula C22H21Cl4N5O3 and a molecular weight of 545.25 g/mol. Its IUPAC name is N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide
• PubChem CID: 155513578
• Molecular Formula: C22H21Cl4N5O3
• Molecular Weight: 545.25 g/mol
• Exact Mass: 543.04
• IUPAC Name: N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide
• SMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(N)=O)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
• InChI: InChI=1S/C22H21Cl4N5O3/c1-31-20(16(25)8-29-31)13-7-18(34-21(13)26)22(33)30-17-9-28-11(6-19(27)32)5-12(17)10-2-3-14(23)15(24)4-10/h2-4,7-8,11-12,17,28H,5-6,9H2,1H3,(H2,27,32)(H,30,33)/t11-,12-,17+/m0/s1
• InChIKey: WBSIGNSYHUWOKA-NVGCLXPQSA-N
• XLogP: 4.41
• TPSA: 115.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.25
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide?

The IUPAC name of N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide (CID 155513578) is N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide.

What is the SMILES notation for N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide?

The canonical SMILES for N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(N)=O)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl.

What is the InChIKey of N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide?

The InChIKey is WBSIGNSYHUWOKA-NVGCLXPQSA-N. The full InChI is InChI=1S/C22H21Cl4N5O3/c1-31-20(16(25)8-29-31)13-7-18(34-21(13)26)22(33)30-17-9-28-11(6-19(27)32)5-12(17)10-2-3-14(23)15(24)4-10/h2-4,7-8,11-12,17,28H,5-6,9H2,1H3,(H2,27,32)(H,30,33)/t11-,12-,17+/m0/s1.

What are the key properties of N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide?

N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide has a molecular weight of 545.25 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S,6S)-6-(2-amino-2-oxoethyl)-4-(3,4-dichlorophenyl)piperidin-3-yl]-5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)furan-2-carboxamide is sourced from PubChem (CID 155513578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).