3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide

C20H26F2N2O — CID 118304369

IUPAC3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
InChIInChI=1S/C20H26F2N2O/c21-20(22)8-6-16(7-9-20)24-19(25)15-3-1-2-14(10-15)17-11-18(17)23-12-13-4-5-13/h1-3,10,13,16-18,23H,4-9,11-12H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyPKEMMZZQSKPHHM-ZWKOTPCHSA-N
MW348.44 g/mol
LogP3.85
Rot. Bonds6

About 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide

3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide (PubChem CID 118304369) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide.

Molecular Properties

Compound Name3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide
PubChem CID118304369
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
InChIInChI=1S/C20H26F2N2O/c21-20(22)8-6-16(7-9-20)24-19(25)15-3-1-2-14(10-15)17-11-18(17)23-12-13-4-5-13/h1-3,10,13,16-18,23H,4-9,11-12H2,(H,24,25)/t17-,18+/m0/s1
InChIKeyPKEMMZZQSKPHHM-ZWKOTPCHSA-N
XLogP3.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide?
The IUPAC name of 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide (CID 118304369) is 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide.
What is the SMILES notation for 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide?
The canonical SMILES for 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide is O=C(NC1CCC(F)(F)CC1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1.
What is the InChIKey of 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide?
The InChIKey is PKEMMZZQSKPHHM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26F2N2O/c21-20(22)8-6-16(7-9-20)24-19(25)15-3-1-2-14(10-15)17-11-18(17)23-12-13-4-5-13/h1-3,10,13,16-18,23H,4-9,11-12H2,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide?
3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide has a molecular weight of 348.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(4,4-difluorocyclohexyl)benzamide is sourced from PubChem (CID 118304369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).