tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

C26H37F3N4O4 — CID 69287323

IUPACtert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(CN2CCCC2)C1
InChIInChI=1S/C26H37F3N4O4/c1-25(2,3)37-24(36)31-20-9-10-21(18(14-20)16-33-11-4-5-12-33)32-22(34)15-30-23(35)17-7-6-8-19(13-17)26(27,28)29/h6-8,13,18,20-21H,4-5,9-12,14-16H2,1-3H3,(H,30,35)(H,31,36)(H,32,34)
InChIKeyWEZYEXGSUSHLHV-UHFFFAOYSA-N
MW526.60 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (PubChem CID 69287323) has the molecular formula C26H37F3N4O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
PubChem CID69287323
Molecular FormulaC26H37F3N4O4
Molecular Weight526.60 g/mol
Exact Mass526.28
IUPAC Nametert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(CN2CCCC2)C1
InChIInChI=1S/C26H37F3N4O4/c1-25(2,3)37-24(36)31-20-9-10-21(18(14-20)16-33-11-4-5-12-33)32-22(34)15-30-23(35)17-7-6-8-19(13-17)26(27,28)29/h6-8,13,18,20-21H,4-5,9-12,14-16H2,1-3H3,(H,30,35)(H,31,36)(H,32,34)
InChIKeyWEZYEXGSUSHLHV-UHFFFAOYSA-N
XLogP3.71
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59556090
tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
CID 69285461
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-oxo-2-[[(1S,2R,4R)-4-(propan-2-ylamino)-2-(propan-2-ylsulfonylmethyl)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 69286099
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
tert-butyl N-[(1R,3R,4S)-3-(methylsulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 86596883
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398590
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-(ethylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396901
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286674
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (CID 69287323) is tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(CN2CCCC2)C1.
What is the InChIKey of tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The InChIKey is WEZYEXGSUSHLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N4O4/c1-25(2,3)37-24(36)31-20-9-10-21(18(14-20)16-33-11-4-5-12-33)32-22(34)15-30-23(35)17-7-6-8-19(13-17)26(27,28)29/h6-8,13,18,20-21H,4-5,9-12,14-16H2,1-3H3,(H,30,35)(H,31,36)(H,32,34).
What are the key properties of tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate has a molecular weight of 526.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(pyrrolidin-1-ylmethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 69287323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).