1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea

C22H35F3N4O3 — CID 122520089

IUPAC1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(O)CNC(N)CC(C)C1(C)CC1(C)C(C)NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H35F3N4O3/c1-13(10-18(26)27-11-14(2)30)20(4)12-21(20,5)15(3)28-19(31)29-16-6-8-17(9-7-16)32-22(23,24)25/h6-9,13-15,18,27,30H,10-12,26H2,1-5H3,(H2,28,29,31)
InChIKeyPOFVQZOAFYEIHJ-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.79
Rot. Bonds10

About 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122520089) has the molecular formula C22H35F3N4O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID122520089
Molecular FormulaC22H35F3N4O3
Molecular Weight460.54 g/mol
Exact Mass460.27
IUPAC Name1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(O)CNC(N)CC(C)C1(C)CC1(C)C(C)NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H35F3N4O3/c1-13(10-18(26)27-11-14(2)30)20(4)12-21(20,5)15(3)28-19(31)29-16-6-8-17(9-7-16)32-22(23,24)25/h6-9,13-15,18,27,30H,10-12,26H2,1-5H3,(H2,28,29,31)
InChIKeyPOFVQZOAFYEIHJ-UHFFFAOYSA-N
XLogP3.79
TPSA108.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179
1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564852
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145146988
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 122520089) is 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(O)CNC(N)CC(C)C1(C)CC1(C)C(C)NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is POFVQZOAFYEIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4O3/c1-13(10-18(26)27-11-14(2)30)20(4)12-21(20,5)15(3)28-19(31)29-16-6-8-17(9-7-16)32-22(23,24)25/h6-9,13-15,18,27,30H,10-12,26H2,1-5H3,(H2,28,29,31).
What are the key properties of 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 460.54 g/mol, XLogP of 3.79, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-amino-4-(2-hydroxypropylamino)butan-2-yl]-1,2-dimethylcyclopropyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122520089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).