4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide

C23H31F2N3O2S — CID 140877532

IUPAC4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cc([C@@H]2C[C@H]2NC2CCN(C(=O)C3CC3)CC2)cs1
InChIInChI=1S/C23H31F2N3O2S/c24-23(25)7-3-16(4-8-23)27-21(29)20-11-15(13-31-20)18-12-19(18)26-17-5-9-28(10-6-17)22(30)14-1-2-14/h11,13-14,16-19,26H,1-10,12H2,(H,27,29)/t18-,19+/m0/s1
InChIKeyIFVFBUCMIPRJDA-RBUKOAKNSA-N
MW451.58 g/mol
LogP3.90
Rot. Bonds6

About 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide

4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide (PubChem CID 140877532) has the molecular formula C23H31F2N3O2S and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide
PubChem CID140877532
Molecular FormulaC23H31F2N3O2S
Molecular Weight451.58 g/mol
Exact Mass451.21
IUPAC Name4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cc([C@@H]2C[C@H]2NC2CCN(C(=O)C3CC3)CC2)cs1
InChIInChI=1S/C23H31F2N3O2S/c24-23(25)7-3-16(4-8-23)27-21(29)20-11-15(13-31-20)18-12-19(18)26-17-5-9-28(10-6-17)22(30)14-1-2-14/h11,13-14,16-19,26H,1-10,12H2,(H,27,29)/t18-,19+/m0/s1
InChIKeyIFVFBUCMIPRJDA-RBUKOAKNSA-N
XLogP3.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-cyclopentylthiophene-2-carboxamide
CID 125489038
4-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-2-carboxamide;hydrochloride
CID 118432728
5-[2-(cyclobutylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
CID 118432734
4,5-dibromo-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]thiophene-2-carboxamide
CID 112724292
4-[2-(cyclobutylamino)cyclopropyl]-N-(2-methyl-1,3-thiazol-5-yl)thiophene-2-carboxamide
CID 118433197
4-[2-(cyclobutylamino)cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)thiophene-2-carboxamide
CID 118433148
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 55690908
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiophene-2-carboxamide
CID 46454753
5-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]thiophene-2-carboxamide
CID 55690906
4-bromo-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 47150973
4-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide;sulfuric acid
CID 118433215
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-5-methylthiophene-2-carboxamide
CID 118432877

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide?
The IUPAC name of 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide (CID 140877532) is 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide is O=C(NC1CCC(F)(F)CC1)c1cc([C@@H]2C[C@H]2NC2CCN(C(=O)C3CC3)CC2)cs1.
What is the InChIKey of 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide?
The InChIKey is IFVFBUCMIPRJDA-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H31F2N3O2S/c24-23(25)7-3-16(4-8-23)27-21(29)20-11-15(13-31-20)18-12-19(18)26-17-5-9-28(10-6-17)22(30)14-1-2-14/h11,13-14,16-19,26H,1-10,12H2,(H,27,29)/t18-,19+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide?
4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-2-carboxamide is sourced from PubChem (CID 140877532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).