N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide

C49H53ClF3N7O4S — CID 158573372

IUPACN-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cc2ccncc2s1.O=C(NCCCCC1CCN(C(=O)c2ccccc2Cl)CC1)c1cc2cnccc2[nH]1
InChIInChI=1S/C25H26F3N3O2S.C24H27ClN4O2/c26-25(27,28)20-6-4-18(5-7-20)24(33)31-13-9-17(10-14-31)3-1-2-11-30-23(32)21-15-19-8-12-29-16-22(19)34-21;25-20-7-2-1-6-19(20)24(31)29-13-9-17(10-14-29)5-3-4-11-27-23(30)22-15-18-16-26-12-8-21(18)28-22/h4-8,12,15-17H,1-3,9-11,13-14H2,(H,30,32);1-2,6-8,12,15-17,28H,3-5,9-11,13-14H2,(H,27,30)
InChIKeyHSIXXJMBRMCDHJ-UHFFFAOYSA-N
MW928.52 g/mol
LogP10.44
Rot. Bonds14

About N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide

N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 158573372) has the molecular formula C49H53ClF3N7O4S and a molecular weight of 928.52 g/mol. Its IUPAC name is N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID158573372
Molecular FormulaC49H53ClF3N7O4S
Molecular Weight928.52 g/mol
Exact Mass927.35
IUPAC NameN-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cc2ccncc2s1.O=C(NCCCCC1CCN(C(=O)c2ccccc2Cl)CC1)c1cc2cnccc2[nH]1
InChIInChI=1S/C25H26F3N3O2S.C24H27ClN4O2/c26-25(27,28)20-6-4-18(5-7-20)24(33)31-13-9-17(10-14-31)3-1-2-11-30-23(32)21-15-19-8-12-29-16-22(19)34-21;25-20-7-2-1-6-19(20)24(31)29-13-9-17(10-14-29)5-3-4-11-27-23(30)22-15-18-16-26-12-8-21(18)28-22/h4-8,12,15-17H,1-3,9-11,13-14H2,(H,30,32);1-2,6-8,12,15-17,28H,3-5,9-11,13-14H2,(H,27,30)
InChIKeyHSIXXJMBRMCDHJ-UHFFFAOYSA-N
XLogP10.44
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.52
LogP ≤ 510.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide (CID 158573372) is N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCCCCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cc2ccncc2s1.O=C(NCCCCC1CCN(C(=O)c2ccccc2Cl)CC1)c1cc2cnccc2[nH]1.
What is the InChIKey of N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is HSIXXJMBRMCDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S.C24H27ClN4O2/c26-25(27,28)20-6-4-18(5-7-20)24(33)31-13-9-17(10-14-31)3-1-2-11-30-23(32)21-15-19-8-12-29-16-22(19)34-21;25-20-7-2-1-6-19(20)24(31)29-13-9-17(10-14-29)5-3-4-11-27-23(30)22-15-18-16-26-12-8-21(18)28-22/h4-8,12,15-17H,1-3,9-11,13-14H2,(H,30,32);1-2,6-8,12,15-17,28H,3-5,9-11,13-14H2,(H,27,30).
What are the key properties of N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide?
N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 928.52 g/mol, XLogP of 10.44, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]butyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide;N-[4-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 158573372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).