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

C28H27F6N3O4S — CID 44527088

IUPACN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O2S.C2HF3O2/c1-17(33)30-21-7-5-18(6-8-21)16-32-13-11-22(12-14-32)31-25(34)24-10-9-23(35-24)19-3-2-4-20(15-19)26(27,28)29;3-2(4,5)1(6)7/h2-10,15,22H,11-14,16H2,1H3,(H,30,33)(H,31,34);(H,6,7)
InChIKeyZYNCIWXEDSKRIX-UHFFFAOYSA-N
MW615.60 g/mol
LogP6.42
Rot. Bonds6

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

N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527088) has the molecular formula C28H27F6N3O4S and a molecular weight of 615.60 g/mol. Its IUPAC name is N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527088
Molecular FormulaC28H27F6N3O4S
Molecular Weight615.60 g/mol
Exact Mass615.16
IUPAC NameN-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N3O2S.C2HF3O2/c1-17(33)30-21-7-5-18(6-8-21)16-32-13-11-22(12-14-32)31-25(34)24-10-9-23(35-24)19-3-2-4-20(15-19)26(27,28)29;3-2(4,5)1(6)7/h2-10,15,22H,11-14,16H2,1H3,(H,30,33)(H,31,34);(H,6,7)
InChIKeyZYNCIWXEDSKRIX-UHFFFAOYSA-N
XLogP6.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.60
LogP ≤ 56.42
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-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527088) is N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)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-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZYNCIWXEDSKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2S.C2HF3O2/c1-17(33)30-21-7-5-18(6-8-21)16-32-13-11-22(12-14-32)31-25(34)24-10-9-23(35-24)19-3-2-4-20(15-19)26(27,28)29;3-2(4,5)1(6)7/h2-10,15,22H,11-14,16H2,1H3,(H,30,33)(H,31,34);(H,6,7).
What are the key properties of N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.60 g/mol, XLogP of 6.42, 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-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).