1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol

C20H25F3N4O — CID 123413635

IUPAC1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol
SMILESCCC1CC(CC(C)(C)O)CC1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C20H25F3N4O/c1-4-12-7-11(9-19(2,3)28)8-13(12)18-26-16(20(21,22)23)15-10-25-17-14(27(15)18)5-6-24-17/h5-6,10-13,24,28H,4,7-9H2,1-3H3
InChIKeyKIAWOUOMXIGIOR-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.91
Rot. Bonds4

About 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol

1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol (PubChem CID 123413635) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol
PubChem CID123413635
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol
SMILESCCC1CC(CC(C)(C)O)CC1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C20H25F3N4O/c1-4-12-7-11(9-19(2,3)28)8-13(12)18-26-16(20(21,22)23)15-10-25-17-14(27(15)18)5-6-24-17/h5-6,10-13,24,28H,4,7-9H2,1-3H3
InChIKeyKIAWOUOMXIGIOR-UHFFFAOYSA-N
XLogP4.91
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol with MolForge

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Related Compounds

Upadacitinib
CID 58557659
3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 76829165
CID 153409118
CID 153409118
ethyl 2-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]acetate
CID 58557154
N-[[(1R,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 58557194
3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide
CID 58557227
3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]azetidine-1-sulfonamide
CID 58557413
N-[[(1S,3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 58557419
N-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
CID 58557424
N-[[(1S,3R,4S)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 58557587
3,3-difluoro-N-[(1S,3R,4S)-3-methyl-4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-1-sulfonamide
CID 58557712
1-[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol
CID 58558047

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol (CID 123413635) is 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol is CCC1CC(CC(C)(C)O)CC1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12.
What is the InChIKey of 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol?
The InChIKey is KIAWOUOMXIGIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-4-12-7-11(9-19(2,3)28)8-13(12)18-26-16(20(21,22)23)15-10-25-17-14(27(15)18)5-6-24-17/h5-6,10-13,24,28H,4,7-9H2,1-3H3.
What are the key properties of 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol?
1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol has a molecular weight of 394.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]-2-methylpropan-2-ol is sourced from PubChem (CID 123413635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).