N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H26F7N3O5S — CID 44528265

IUPACN-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3OS.2C2HF3O2/c24-19-5-1-4-18(16-19)17-26-11-3-12-27(14-13-26)21-9-7-20(8-10-21)25-23(28)22-6-2-15-29-22;2*3-2(4,5)1(6)7/h1-2,4-10,15-16H,3,11-14,17H2,(H,25,28);2*(H,6,7)
InChIKeyQXARGAHKJWOVCU-UHFFFAOYSA-N
MW637.57 g/mol
LogP6.12
Rot. Bonds5

About N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528265) has the molecular formula C27H26F7N3O5S and a molecular weight of 637.57 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528265
Molecular FormulaC27H26F7N3O5S
Molecular Weight637.57 g/mol
Exact Mass637.15
IUPAC NameN-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24FN3OS.2C2HF3O2/c24-19-5-1-4-18(16-19)17-26-11-3-12-27(14-13-26)21-9-7-20(8-10-21)25-23(28)22-6-2-15-29-22;2*3-2(4,5)1(6)7/h1-2,4-10,15-16H,3,11-14,17H2,(H,25,28);2*(H,6,7)
InChIKeyQXARGAHKJWOVCU-UHFFFAOYSA-N
XLogP6.12
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.57
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44528265) is N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QXARGAHKJWOVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3OS.2C2HF3O2/c24-19-5-1-4-18(16-19)17-26-11-3-12-27(14-13-26)21-9-7-20(8-10-21)25-23(28)22-6-2-15-29-22;2*3-2(4,5)1(6)7/h1-2,4-10,15-16H,3,11-14,17H2,(H,25,28);2*(H,6,7).
What are the key properties of N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 637.57 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).