3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C21H27Cl2N3O3 — CID 167213419

IUPAC3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCO[C@H]1CN(c2ccc(C(C)(C)O)cc2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C21H27Cl2N3O3/c1-12-17(22)18(23)19(24-12)20(27)25-15-9-10-26(11-16(15)29-4)14-7-5-13(6-8-14)21(2,3)28/h5-8,15-16,24,28H,9-11H2,1-4H3,(H,25,27)/t15-,16+/m1/s1
InChIKeyYPYYBOIOLREMIE-CVEARBPZSA-N
MW440.37 g/mol
LogP3.88
Rot. Bonds5

About 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 167213419) has the molecular formula C21H27Cl2N3O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID167213419
Molecular FormulaC21H27Cl2N3O3
Molecular Weight440.37 g/mol
Exact Mass439.14
IUPAC Name3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCO[C@H]1CN(c2ccc(C(C)(C)O)cc2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C21H27Cl2N3O3/c1-12-17(22)18(23)19(24-12)20(27)25-15-9-10-26(11-16(15)29-4)14-7-5-13(6-8-14)21(2,3)28/h5-8,15-16,24,28H,9-11H2,1-4H3,(H,25,27)/t15-,16+/m1/s1
InChIKeyYPYYBOIOLREMIE-CVEARBPZSA-N
XLogP3.88
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 86643333
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid
CID 68519747
3,4-dichloro-N-[1-[7-(1-hydroxyethenyl)-1,3-benzothiazol-2-yl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 143277571
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4-methoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 25223723
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 25223515
[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(5-methylpyrazin-2-yl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 68630659
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,4,5-trimethylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid
CID 25223618
ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate
CID 131730326
2-[(3S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 59406859
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate
CID 59406931
ethyl 2-[(4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylate
CID 69276632

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 167213419) is 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is CO[C@H]1CN(c2ccc(C(C)(C)O)cc2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is YPYYBOIOLREMIE-CVEARBPZSA-N. The full InChI is InChI=1S/C21H27Cl2N3O3/c1-12-17(22)18(23)19(24-12)20(27)25-15-9-10-26(11-16(15)29-4)14-7-5-13(6-8-14)21(2,3)28/h5-8,15-16,24,28H,9-11H2,1-4H3,(H,25,27)/t15-,16+/m1/s1.
What are the key properties of 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 167213419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).