N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H27ClF3N3O4S — CID 44527092

IUPACN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26ClN3O2S.C2HF3O2/c1-17(30)27-21-7-5-18(6-8-21)16-29-13-11-22(12-14-29)28-25(31)24-10-9-23(32-24)19-3-2-4-20(26)15-19;3-2(4,5)1(6)7/h2-10,15,22H,11-14,16H2,1H3,(H,27,30)(H,28,31);(H,6,7)
InChIKeyUXMPDGMRIQHARM-UHFFFAOYSA-N
MW582.04 g/mol
LogP6.05
Rot. Bonds6

About N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527092) has the molecular formula C27H27ClF3N3O4S and a molecular weight of 582.04 g/mol. Its IUPAC name is N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527092
Molecular FormulaC27H27ClF3N3O4S
Molecular Weight582.04 g/mol
Exact Mass581.14
IUPAC NameN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26ClN3O2S.C2HF3O2/c1-17(30)27-21-7-5-18(6-8-21)16-29-13-11-22(12-14-29)28-25(31)24-10-9-23(32-24)19-3-2-4-20(26)15-19;3-2(4,5)1(6)7/h2-10,15,22H,11-14,16H2,1H3,(H,27,30)(H,28,31);(H,6,7)
InChIKeyUXMPDGMRIQHARM-UHFFFAOYSA-N
XLogP6.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527092) is N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UXMPDGMRIQHARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S.C2HF3O2/c1-17(30)27-21-7-5-18(6-8-21)16-29-13-11-22(12-14-29)28-25(31)24-10-9-23(32-24)19-3-2-4-20(26)15-19;3-2(4,5)1(6)7/h2-10,15,22H,11-14,16H2,1H3,(H,27,30)(H,28,31);(H,6,7).
What are the key properties of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.04 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-(3-chlorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).