5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride

C19H27ClF2N2OS — CID 118433325

IUPAC5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride
SMILESCc1sc([C@@H]2C[C@H]2NCC2CC2)cc1C(=O)NC1CCC(F)(F)CC1.Cl
InChIInChI=1S/C19H26F2N2OS.ClH/c1-11-14(18(24)23-13-4-6-19(20,21)7-5-13)9-17(25-11)15-8-16(15)22-10-12-2-3-12;/h9,12-13,15-16,22H,2-8,10H2,1H3,(H,23,24);1H/t15-,16-;/m1./s1
InChIKeyCMFBPSIMWXNAFO-QNBGGDODSA-N
MW404.95 g/mol
LogP4.64
Rot. Bonds6

About 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride

5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride (PubChem CID 118433325) has the molecular formula C19H27ClF2N2OS and a molecular weight of 404.95 g/mol. Its IUPAC name is 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride
PubChem CID118433325
Molecular FormulaC19H27ClF2N2OS
Molecular Weight404.95 g/mol
Exact Mass404.15
IUPAC Name5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride
SMILESCc1sc([C@@H]2C[C@H]2NCC2CC2)cc1C(=O)NC1CCC(F)(F)CC1.Cl
InChIInChI=1S/C19H26F2N2OS.ClH/c1-11-14(18(24)23-13-4-6-19(20,21)7-5-13)9-17(25-11)15-8-16(15)22-10-12-2-3-12;/h9,12-13,15-16,22H,2-8,10H2,1H3,(H,23,24);1H/t15-,16-;/m1./s1
InChIKeyCMFBPSIMWXNAFO-QNBGGDODSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride?
The IUPAC name of 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride (CID 118433325) is 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride is Cc1sc([C@@H]2C[C@H]2NCC2CC2)cc1C(=O)NC1CCC(F)(F)CC1.Cl.
What is the InChIKey of 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride?
The InChIKey is CMFBPSIMWXNAFO-QNBGGDODSA-N. The full InChI is InChI=1S/C19H26F2N2OS.ClH/c1-11-14(18(24)23-13-4-6-19(20,21)7-5-13)9-17(25-11)15-8-16(15)22-10-12-2-3-12;/h9,12-13,15-16,22H,2-8,10H2,1H3,(H,23,24);1H/t15-,16-;/m1./s1.
What are the key properties of 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride?
5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride has a molecular weight of 404.95 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)-2-methylthiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 118433325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).