tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate

C23H37F3N4O2 — CID 138671859

IUPACtert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnn(CCC(F)(F)F)c3CC2)CC1
InChIInChI=1S/C23H37F3N4O2/c1-22(2,3)32-21(31)28-19-6-4-17(5-7-19)8-12-29-13-9-18-16-27-30(20(18)10-14-29)15-11-23(24,25)26/h16-17,19H,4-15H2,1-3H3,(H,28,31)
InChIKeyABRGBSKWEWREON-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.71
Rot. Bonds6

About tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate (PubChem CID 138671859) has the molecular formula C23H37F3N4O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate
PubChem CID138671859
Molecular FormulaC23H37F3N4O2
Molecular Weight458.57 g/mol
Exact Mass458.29
IUPAC Nametert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnn(CCC(F)(F)F)c3CC2)CC1
InChIInChI=1S/C23H37F3N4O2/c1-22(2,3)32-21(31)28-19-6-4-17(5-7-19)8-12-29-13-9-18-16-27-30(20(18)10-14-29)15-11-23(24,25)26/h16-17,19H,4-15H2,1-3H3,(H,28,31)
InChIKeyABRGBSKWEWREON-UHFFFAOYSA-N
XLogP4.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate with MolForge

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Related Compounds

6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 145451861
tert-butyl 2-[4-[2-(1-propyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethyl]cyclohexyl]acetate
CID 159518472
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[1-(4,4,4-trifluorobutyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
CID 162136302
tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 68902335
tert-butyl N-[4-[2-(4-thieno[3,2-c]pyridin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]carbamate
CID 67125790
tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 57454169
tert-butyl N-[4-[2-[4-(2,5-dichlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 66627799
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[4-[2-[4-(2,4-dichlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 66628199
tert-butyl N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737838
tert-butyl N-[4-[3-[5-fluoro-2-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-3-oxopropyl]cyclohexyl]carbamate
CID 70293452
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate (CID 138671859) is tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCN2CCc3cnn(CCC(F)(F)F)c3CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is ABRGBSKWEWREON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N4O2/c1-22(2,3)32-21(31)28-19-6-4-17(5-7-19)8-12-29-13-9-18-16-27-30(20(18)10-14-29)15-11-23(24,25)26/h16-17,19H,4-15H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 458.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 138671859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).