5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide

C22H28ClFN2O2S — CID 91569884

IUPAC5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide
SMILESCOc1c(C(=O)NCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C22H28ClFN2O2S/c1-26(2)19(16-8-10-17(24)11-9-16)15-6-4-14(5-7-15)12-25-22(27)18-13-29-21(23)20(18)28-3/h8-11,13-15,19H,4-7,12H2,1-3H3,(H,25,27)
InChIKeyPBNOFWRGYKKRGR-UHFFFAOYSA-N
MW439.00 g/mol
LogP5.39
Rot. Bonds7

About 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide

5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide (PubChem CID 91569884) has the molecular formula C22H28ClFN2O2S and a molecular weight of 439.00 g/mol. Its IUPAC name is 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide
PubChem CID91569884
Molecular FormulaC22H28ClFN2O2S
Molecular Weight439.00 g/mol
Exact Mass438.15
IUPAC Name5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide
SMILESCOc1c(C(=O)NCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C22H28ClFN2O2S/c1-26(2)19(16-8-10-17(24)11-9-16)15-6-4-14(5-7-15)12-25-22(27)18-13-29-21(23)20(18)28-3/h8-11,13-15,19H,4-7,12H2,1-3H3,(H,25,27)
InChIKeyPBNOFWRGYKKRGR-UHFFFAOYSA-N
XLogP5.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(4-chlorophenyl)methyl]-4-methoxythiophene-3-carboxamide
CID 2818957
(5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]carbamate
CID 67357491
(5-chloro-4-methoxythiophen-3-yl) N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]carbamate
CID 67357662
(5-chloro-4-methoxythiophen-3-yl) N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]carbamate
CID 67357728
[4-[3-(Aminomethyl)phenyl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 69033701
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide
CID 90763408
5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide
CID 90826883
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-5-chloro-4-methoxythiophene-3-carboxamide
CID 90827792
5-chloro-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide
CID 90980268
5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide
CID 140542998
5-chloro-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide
CID 140543007
N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4-methoxythiophene-3-carboxamide
CID 141606258

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide?
The IUPAC name of 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide (CID 91569884) is 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide is COc1c(C(=O)NCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl.
What is the InChIKey of 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide?
The InChIKey is PBNOFWRGYKKRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O2S/c1-26(2)19(16-8-10-17(24)11-9-16)15-6-4-14(5-7-15)12-25-22(27)18-13-29-21(23)20(18)28-3/h8-11,13-15,19H,4-7,12H2,1-3H3,(H,25,27).
What are the key properties of 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide?
5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide has a molecular weight of 439.00 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-4-methoxythiophene-3-carboxamide is sourced from PubChem (CID 91569884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).