5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide

C21H22Cl3N5O — CID 155518486

IUPAC5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)n(C)c1Cl
InChIInChI=1S/C21H22Cl3N5O/c1-28-18(9-15(20(28)24)19-16(23)10-26-29(19)2)21(30)27-17-11-25-8-7-14(17)12-3-5-13(22)6-4-12/h3-6,9-10,14,17,25H,7-8,11H2,1-2H3,(H,27,30)/t14-,17+/m0/s1
InChIKeyDMUZNAYVDHFCSL-WMLDXEAASA-N
MW466.80 g/mol
LogP4.26
Rot. Bonds4

About 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide

5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 155518486) has the molecular formula C21H22Cl3N5O and a molecular weight of 466.80 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID155518486
Molecular FormulaC21H22Cl3N5O
Molecular Weight466.80 g/mol
Exact Mass465.09
IUPAC Name5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)n(C)c1Cl
InChIInChI=1S/C21H22Cl3N5O/c1-28-18(9-15(20(28)24)19-16(23)10-26-29(19)2)21(30)27-17-11-25-8-7-14(17)12-3-5-13(22)6-4-12/h3-6,9-10,14,17,25H,7-8,11H2,1-2H3,(H,27,30)/t14-,17+/m0/s1
InChIKeyDMUZNAYVDHFCSL-WMLDXEAASA-N
XLogP4.26
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide (CID 155518486) is 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide is Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)n(C)c1Cl.
What is the InChIKey of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is DMUZNAYVDHFCSL-WMLDXEAASA-N. The full InChI is InChI=1S/C21H22Cl3N5O/c1-28-18(9-15(20(28)24)19-16(23)10-26-29(19)2)21(30)27-17-11-25-8-7-14(17)12-3-5-13(22)6-4-12/h3-6,9-10,14,17,25H,7-8,11H2,1-2H3,(H,27,30)/t14-,17+/m0/s1.
What are the key properties of 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide?
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 466.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 155518486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).