4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C25H30ClF3N2O3S — CID 44527243

IUPAC4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCN(CC2CCCCC2)C1)c1cc(-c2cccc(Cl)c2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29ClN2OS.C2HF3O2/c24-21-8-4-7-19(11-21)20-12-22(28-16-20)23(27)25-13-18-9-10-26(15-18)14-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4,7-8,11-12,16-18H,1-3,5-6,9-10,13-15H2,(H,25,27);(H,6,7)
InChIKeyPEIKLIBKOOCEOY-UHFFFAOYSA-N
MW531.04 g/mol
LogP6.33
Rot. Bonds6

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

4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527243) has the molecular formula C25H30ClF3N2O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527243
Molecular FormulaC25H30ClF3N2O3S
Molecular Weight531.04 g/mol
Exact Mass530.16
IUPAC Name4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCN(CC2CCCCC2)C1)c1cc(-c2cccc(Cl)c2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29ClN2OS.C2HF3O2/c24-21-8-4-7-19(11-21)20-12-22(28-16-20)23(27)25-13-18-9-10-26(15-18)14-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4,7-8,11-12,16-18H,1-3,5-6,9-10,13-15H2,(H,25,27);(H,6,7)
InChIKeyPEIKLIBKOOCEOY-UHFFFAOYSA-N
XLogP6.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527243) is 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCN(CC2CCCCC2)C1)c1cc(-c2cccc(Cl)c2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PEIKLIBKOOCEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2OS.C2HF3O2/c24-21-8-4-7-19(11-21)20-12-22(28-16-20)23(27)25-13-18-9-10-26(15-18)14-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4,7-8,11-12,16-18H,1-3,5-6,9-10,13-15H2,(H,25,27);(H,6,7).
What are the key properties of 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.04 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).