N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

C25H35F3N3O5- — CID 86596958

IUPACN-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)[C@H](O)[C@@H]1C[C@H](N(C(=O)[O-])C(C)(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H36F3N3O5/c1-14(2)21(33)18-12-17(31(23(35)36)24(3,4)5)9-10-19(18)30-20(32)13-29-22(34)15-7-6-8-16(11-15)25(26,27)28/h6-8,11,14,17-19,21,33H,9-10,12-13H2,1-5H3,(H,29,34)(H,30,32)(H,35,36)/p-1/t17-,18-,19+,21+/m1/s1
InChIKeyZIBDTWVAMPZJMC-BNDYYXHWSA-M
MW514.57 g/mol
LogP2.55
Rot. Bonds7

About N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate

N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (PubChem CID 86596958) has the molecular formula C25H35F3N3O5- and a molecular weight of 514.57 g/mol. Its IUPAC name is N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
PubChem CID86596958
Molecular FormulaC25H35F3N3O5-
Molecular Weight514.57 g/mol
Exact Mass514.25
IUPAC NameN-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)[C@H](O)[C@@H]1C[C@H](N(C(=O)[O-])C(C)(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H36F3N3O5/c1-14(2)21(33)18-12-17(31(23(35)36)24(3,4)5)9-10-19(18)30-20(32)13-29-22(34)15-7-6-8-16(11-15)25(26,27)28/h6-8,11,14,17-19,21,33H,9-10,12-13H2,1-5H3,(H,29,34)(H,30,32)(H,35,36)/p-1/t17-,18-,19+,21+/m1/s1
InChIKeyZIBDTWVAMPZJMC-BNDYYXHWSA-M
XLogP2.55
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

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
tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
CID 69285461
tert-butyl-[(1R,3R,4S)-3-(phenylcarbamoyloxymethyl)-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamic acid
CID 69284630
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
ethyl 4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]methoxy]benzoate
CID 69284557
N-[2-[[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-(ethylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285754
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,2R,4R)-2-(4-ethyl-1,3-thiazol-2-yl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286701
N-[2-[[4-(methoxymethyl)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69225263

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate (CID 86596958) is N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is CC(C)[C@H](O)[C@@H]1C[C@H](N(C(=O)[O-])C(C)(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
The InChIKey is ZIBDTWVAMPZJMC-BNDYYXHWSA-M. The full InChI is InChI=1S/C25H36F3N3O5/c1-14(2)21(33)18-12-17(31(23(35)36)24(3,4)5)9-10-19(18)30-20(32)13-29-22(34)15-7-6-8-16(11-15)25(26,27)28/h6-8,11,14,17-19,21,33H,9-10,12-13H2,1-5H3,(H,29,34)(H,30,32)(H,35,36)/p-1/t17-,18-,19+,21+/m1/s1.
What are the key properties of N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate?
N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate has a molecular weight of 514.57 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(1R,3R,4S)-3-[(1S)-1-hydroxy-2-methylpropyl]-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86596958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).