5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide

C23H31F2N3O2S — CID 118433279

IUPAC5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1csc([C@@H]2C[C@H]2NC2CCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C23H31F2N3O2S/c24-23(25)7-3-16(4-8-23)27-21(29)15-11-20(31-13-15)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-/m1/s1
InChIKeyNTGRWBLMKVEHLC-RTBURBONSA-N
MW451.58 g/mol
LogP3.90
Rot. Bonds6

About 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide

5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide (PubChem CID 118433279) has the molecular formula C23H31F2N3O2S and a molecular weight of 451.58 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
PubChem CID118433279
Molecular FormulaC23H31F2N3O2S
Molecular Weight451.58 g/mol
Exact Mass451.21
IUPAC Name5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1csc([C@@H]2C[C@H]2NC2CCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C23H31F2N3O2S/c24-23(25)7-3-16(4-8-23)27-21(29)15-11-20(31-13-15)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-/m1/s1
InChIKeyNTGRWBLMKVEHLC-RTBURBONSA-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

N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
N-[1-(2,4-difluorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 16281807
TAK-418 free base
CID 118432652
5-[(1S,2S)-2-(cyclopropylmethylamino)cyclopropyl]-N-(oxan-4-yl)thiophene-3-carboxamide
CID 118432923
Tak-418
CID 118432651
4-fluoro-N-[1-methyl-2-(4-methylpiperazin-1-yl)-2-thien-2-ylethyl]benzamide
CID 3235762
N-[2-(4-ethylpiperazin-1-yl)-1-methyl-2-thien-2-ylethyl]-2-fluorobenzamide
CID 3236467
N-(3,4-difluorobenzyl)-3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanamide
CID 16188964
N-(2-fluorobenzyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide
CID 16191132
N-(1-benzylpiperidin-4-yl)thiophene-2-carboxamide
CID 557630
US9776991, Example 76
CID 118112582
5-((1R,2R)-2-((tetrahydro-2H-pyran-4-ylmethyl)-amino)cyclopropyl)-N-(1-(2,2,2-trifluoroethyl)-piperidin-4-yl)thiophene-3-carboxamide
CID 118432638

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The IUPAC name of 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide (CID 118433279) is 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The canonical SMILES for 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1csc([C@@H]2C[C@H]2NC2CCN(C(=O)C3CC3)CC2)c1.
What is the InChIKey of 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
The InChIKey is NTGRWBLMKVEHLC-RTBURBONSA-N. The full InChI is InChI=1S/C23H31F2N3O2S/c24-23(25)7-3-16(4-8-23)27-21(29)15-11-20(31-13-15)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-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide?
5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-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 5-[(1R,2R)-2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]cyclopropyl]-N-(4,4-difluorocyclohexyl)thiophene-3-carboxamide is sourced from PubChem (CID 118433279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).