N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide

C26H26ClFN6OS — CID 90320780

IUPACN-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CCC(C)(F)CC3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C26H26ClFN6OS/c1-16(35)32-22-13-18(7-10-29-22)21-14-20(24(36-21)25-30-15-31-33-25)23(17-3-5-19(27)6-4-17)34-11-8-26(2,28)9-12-34/h3-7,10,13-15,23H,8-9,11-12H2,1-2H3,(H,29,32,35)(H,30,31,33)
InChIKeyFQGRAZXEVCAFTF-UHFFFAOYSA-N
MW525.05 g/mol
LogP6.12
Rot. Bonds6

About N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide

N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide (PubChem CID 90320780) has the molecular formula C26H26ClFN6OS and a molecular weight of 525.05 g/mol. Its IUPAC name is N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
PubChem CID90320780
Molecular FormulaC26H26ClFN6OS
Molecular Weight525.05 g/mol
Exact Mass524.16
IUPAC NameN-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CCC(C)(F)CC3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C26H26ClFN6OS/c1-16(35)32-22-13-18(7-10-29-22)21-14-20(24(36-21)25-30-15-31-33-25)23(17-3-5-19(27)6-4-17)34-11-8-26(2,28)9-12-34/h3-7,10,13-15,23H,8-9,11-12H2,1-2H3,(H,29,32,35)(H,30,31,33)
InChIKeyFQGRAZXEVCAFTF-UHFFFAOYSA-N
XLogP6.12
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

US11186588, Example 82
CID 141717589
US11186588, Example 56
CID 141717594
N-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
CID 46866254
N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-5-fluoro-2-pyridinyl]acetamide
CID 58094735
N-[4-[4-[(4-chlorophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-yl]acetamide
CID 68095809
N-[4-[4-[(4-chlorophenyl)-(4,4-difluoropiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-2-yl]-2-pyridinyl]acetamide
CID 68095811
N-[4-[4-[(4-chlorophenyl)-(3,3-difluoroazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-2-yl]-2-pyridinyl]acetamide
CID 68095839
N-[4-[4-[(4-chlorophenyl)-(2,2,2-trifluoroethylamino)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-yl]acetamide
CID 68100317
N-[4-[4-[(4-chlorophenyl)-(4,4-difluoropiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-yl]acetamide
CID 68100336
N-[4-[4-[(4-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide
CID 68100434
N-[4-[4-[(4-chlorophenyl)-(3,3-difluoroazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-yl]acetamide
CID 68100459
4-[4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-fluoropyridine
CID 141277951

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide (CID 90320780) is N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CCC(C)(F)CC3)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
The InChIKey is FQGRAZXEVCAFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6OS/c1-16(35)32-22-13-18(7-10-29-22)21-14-20(24(36-21)25-30-15-31-33-25)23(17-3-5-19(27)6-4-17)34-11-8-26(2,28)9-12-34/h3-7,10,13-15,23H,8-9,11-12H2,1-2H3,(H,29,32,35)(H,30,31,33).
What are the key properties of N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide?
N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide has a molecular weight of 525.05 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-chlorophenyl)-(4-fluoro-4-methylpiperidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 90320780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).