1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea

C17H21F3N4O2 — CID 154801290

IUPAC1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea
SMILESN#Cc1cccc(C2(NC(=O)NC(CCN)C(F)(F)F)CCOCC2)c1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)14(4-7-21)23-15(25)24-16(5-8-26-9-6-16)13-3-1-2-12(10-13)11-22/h1-3,10,14H,4-9,21H2,(H2,23,24,25)
InChIKeyFAPXMBJSDGYAAX-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.14
Rot. Bonds5

About 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea

1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea (PubChem CID 154801290) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea.

Molecular Properties

Compound Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea
PubChem CID154801290
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea
SMILESN#Cc1cccc(C2(NC(=O)NC(CCN)C(F)(F)F)CCOCC2)c1
InChIInChI=1S/C17H21F3N4O2/c18-17(19,20)14(4-7-21)23-15(25)24-16(5-8-26-9-6-16)13-3-1-2-12(10-13)11-22/h1-3,10,14H,4-9,21H2,(H2,23,24,25)
InChIKeyFAPXMBJSDGYAAX-UHFFFAOYSA-N
XLogP2.14
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3-cyanophenyl)oxan-4-yl]carbamoyl]benzoic acid
CID 154788901
4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid
CID 122027628
3-[4-[(2-hydroxy-3-methylbutyl)amino]oxan-4-yl]benzonitrile
CID 167743049
N-[4-(3-cyanophenyl)oxan-4-yl]-2-(ethylamino)-1,3-thiazole-5-carboxamide
CID 126824836
1-[1-(3-cyanophenyl)cyclopropyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 122156598
N-[1-(3-cyanophenyl)cyclopropyl]oxirane-2-carboxamide
CID 154880376
(1S)-N-[1-(3-cyanophenyl)cyclopropyl]-2,2-difluorocyclopropane-1-carboxamide
CID 125144380
7-amino-N-[4-(3-fluorophenyl)oxan-4-yl]heptanamide;hydrochloride
CID 119816174
3-cyano-N-[4-(2,4-difluorophenyl)oxan-4-yl]benzamide
CID 75392620
N-[1-(3-cyanophenyl)cyclopropyl]-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide
CID 122153691
4-(aminomethyl)-N-[4-(3-fluorophenyl)oxan-4-yl]benzamide
CID 119342225
N-[1-(3-cyanophenyl)cyclopropyl]-2-(3-methylazetidin-1-yl)propanamide
CID 122153638

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea?
The IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea (CID 154801290) is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea.
What is the SMILES notation for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea?
The canonical SMILES for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea is N#Cc1cccc(C2(NC(=O)NC(CCN)C(F)(F)F)CCOCC2)c1.
What is the InChIKey of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea?
The InChIKey is FAPXMBJSDGYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c18-17(19,20)14(4-7-21)23-15(25)24-16(5-8-26-9-6-16)13-3-1-2-12(10-13)11-22/h1-3,10,14H,4-9,21H2,(H2,23,24,25).
What are the key properties of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea?
1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea has a molecular weight of 370.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea is sourced from PubChem (CID 154801290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).