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

C23H24Cl4N4O3 — CID 155560308

IUPAC5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide
SMILESCOCC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIInChI=1S/C23H24Cl4N4O3/c1-31-21(18(26)10-29-31)15-9-20(34-22(15)27)23(32)30-19-11-28-13(5-6-33-2)8-14(19)12-3-4-16(24)17(25)7-12/h3-4,7,9-10,13-14,19,28H,5-6,8,11H2,1-2H3,(H,30,32)/t13-,14+,19-/m1/s1
InChIKeyXWVKPMOEQZEULP-BIENJYKASA-N
MW546.28 g/mol
LogP5.57
Rot. Bonds7

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

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide (PubChem CID 155560308) has the molecular formula C23H24Cl4N4O3 and a molecular weight of 546.28 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide
PubChem CID155560308
Molecular FormulaC23H24Cl4N4O3
Molecular Weight546.28 g/mol
Exact Mass544.06
IUPAC Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide
SMILESCOCC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
InChIInChI=1S/C23H24Cl4N4O3/c1-31-21(18(26)10-29-31)15-9-20(34-22(15)27)23(32)30-19-11-28-13(5-6-33-2)8-14(19)12-3-4-16(24)17(25)7-12/h3-4,7,9-10,13-14,19,28H,5-6,8,11H2,1-2H3,(H,30,32)/t13-,14+,19-/m1/s1
InChIKeyXWVKPMOEQZEULP-BIENJYKASA-N
XLogP5.57
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.28
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide?
The IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide (CID 155560308) is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide is COCC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1.
What is the InChIKey of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide?
The InChIKey is XWVKPMOEQZEULP-BIENJYKASA-N. The full InChI is InChI=1S/C23H24Cl4N4O3/c1-31-21(18(26)10-29-31)15-9-20(34-22(15)27)23(32)30-19-11-28-13(5-6-33-2)8-14(19)12-3-4-16(24)17(25)7-12/h3-4,7,9-10,13-14,19,28H,5-6,8,11H2,1-2H3,(H,30,32)/t13-,14+,19-/m1/s1.
What are the key properties of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide?
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide has a molecular weight of 546.28 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-methoxyethyl)piperidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 155560308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).