N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

C26H34F6N8O5S — CID 87766271

IUPACN-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CC[C@@H](n2nnnc2C(F)(F)F)C[C@@H]1CS(=O)(=O)C(C)C
InChIInChI=1S/C26H34F6N8O5S/c1-13(2)34-24(43)36-20-7-5-16(25(27,28)29)10-18(20)22(42)33-11-21(41)35-19-8-6-17(9-15(19)12-46(44,45)14(3)4)40-23(26(30,31)32)37-38-39-40/h5,7,10,13-15,17,19H,6,8-9,11-12H2,1-4H3,(H,33,42)(H,35,41)(H2,34,36,43)/t15-,17-,19+/m1/s1
InChIKeyYLDWVPDAEFGHCS-SUMDDJOVSA-N
MW684.66 g/mol
LogP3.32
Rot. Bonds10

About N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 87766271) has the molecular formula C26H34F6N8O5S and a molecular weight of 684.66 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID87766271
Molecular FormulaC26H34F6N8O5S
Molecular Weight684.66 g/mol
Exact Mass684.23
IUPAC NameN-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CC[C@@H](n2nnnc2C(F)(F)F)C[C@@H]1CS(=O)(=O)C(C)C
InChIInChI=1S/C26H34F6N8O5S/c1-13(2)34-24(43)36-20-7-5-16(25(27,28)29)10-18(20)22(42)33-11-21(41)35-19-8-6-17(9-15(19)12-46(44,45)14(3)4)40-23(26(30,31)32)37-38-39-40/h5,7,10,13-15,17,19H,6,8-9,11-12H2,1-4H3,(H,33,42)(H,35,41)(H2,34,36,43)/t15-,17-,19+/m1/s1
InChIKeyYLDWVPDAEFGHCS-SUMDDJOVSA-N
XLogP3.32
TPSA177.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.66
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 87766271) is N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CC(C)NC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CC[C@@H](n2nnnc2C(F)(F)F)C[C@@H]1CS(=O)(=O)C(C)C.
What is the InChIKey of N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is YLDWVPDAEFGHCS-SUMDDJOVSA-N. The full InChI is InChI=1S/C26H34F6N8O5S/c1-13(2)34-24(43)36-20-7-5-16(25(27,28)29)10-18(20)22(42)33-11-21(41)35-19-8-6-17(9-15(19)12-46(44,45)14(3)4)40-23(26(30,31)32)37-38-39-40/h5,7,10,13-15,17,19H,6,8-9,11-12H2,1-4H3,(H,33,42)(H,35,41)(H2,34,36,43)/t15-,17-,19+/m1/s1.
What are the key properties of N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 684.66 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S,2S,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]amino]ethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 87766271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).