[(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone

C19H21F2N5O — CID 58395463

IUPAC[(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CCC(F)(F)C1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H21F2N5O/c20-19(21)5-1-12(9-19)18(27)25-7-3-13(4-8-25)26-11-24-15-10-23-17-14(16(15)26)2-6-22-17/h2,6,10-13H,1,3-5,7-9H2,(H,22,23)/t12-/m0/s1
InChIKeyJJPAUVRYMQMWGZ-LBPRGKRZSA-N
MW373.41 g/mol
LogP3.51
Rot. Bonds2

About [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone

[(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone (PubChem CID 58395463) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
PubChem CID58395463
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC Name[(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1CCC(F)(F)C1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H21F2N5O/c20-19(21)5-1-12(9-19)18(27)25-7-3-13(4-8-25)26-11-24-15-10-23-17-14(16(15)26)2-6-22-17/h2,6,10-13H,1,3-5,7-9H2,(H,22,23)/t12-/m0/s1
InChIKeyJJPAUVRYMQMWGZ-LBPRGKRZSA-N
XLogP3.51
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone (CID 58395463) is [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone is O=C([C@H]1CCC(F)(F)C1)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
The InChIKey is JJPAUVRYMQMWGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21F2N5O/c20-19(21)5-1-12(9-19)18(27)25-7-3-13(4-8-25)26-11-24-15-10-23-17-14(16(15)26)2-6-22-17/h2,6,10-13H,1,3-5,7-9H2,(H,22,23)/t12-/m0/s1.
What are the key properties of [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone?
[(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone has a molecular weight of 373.41 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3,3-difluorocyclopentyl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58395463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).