N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

C24H36F3N5O3 — CID 69285615

IUPACN-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCC[C@@H]1C[C@H](N(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIInChI=1S/C24H36F3N5O3/c1-6-15-11-17(32(4)5)8-10-19(15)30-21(33)13-28-22(34)18-12-16(24(25,26)27)7-9-20(18)31-23(35)29-14(2)3/h7,9,12,14-15,17,19H,6,8,10-11,13H2,1-5H3,(H,28,34)(H,30,33)(H2,29,31,35)/t15-,17-,19+/m1/s1
InChIKeyILQAGQXJTAYXNY-SUMDDJOVSA-N
MW499.58 g/mol
LogP3.59
Rot. Bonds8

About N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 69285615) has the molecular formula C24H36F3N5O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID69285615
Molecular FormulaC24H36F3N5O3
Molecular Weight499.58 g/mol
Exact Mass499.28
IUPAC NameN-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCC[C@@H]1C[C@H](N(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C
InChIInChI=1S/C24H36F3N5O3/c1-6-15-11-17(32(4)5)8-10-19(15)30-21(33)13-28-22(34)18-12-16(24(25,26)27)7-9-20(18)31-23(35)29-14(2)3/h7,9,12,14-15,17,19H,6,8,10-11,13H2,1-5H3,(H,28,34)(H,30,33)(H2,29,31,35)/t15-,17-,19+/m1/s1
InChIKeyILQAGQXJTAYXNY-SUMDDJOVSA-N
XLogP3.59
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 69285615) is N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CC[C@@H]1C[C@H](N(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)NC(C)C.
What is the InChIKey of N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is ILQAGQXJTAYXNY-SUMDDJOVSA-N. The full InChI is InChI=1S/C24H36F3N5O3/c1-6-15-11-17(32(4)5)8-10-19(15)30-21(33)13-28-22(34)18-12-16(24(25,26)27)7-9-20(18)31-23(35)29-14(2)3/h7,9,12,14-15,17,19H,6,8,10-11,13H2,1-5H3,(H,28,34)(H,30,33)(H2,29,31,35)/t15-,17-,19+/m1/s1.
What are the key properties of N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 499.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 69285615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).