1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

C14H18F3N3O — CID 107172652

IUPAC1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCNCC1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)10-3-5-12(6-4-10)20-13(21)19-11-2-1-8-18-9-7-11/h3-6,11,18H,1-2,7-9H2,(H2,19,20,21)
InChIKeyVUTKGESFIHYDOR-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.97
Rot. Bonds2

About 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 107172652) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID107172652
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCNCC1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)10-3-5-12(6-4-10)20-13(21)19-11-2-1-8-18-9-7-11/h3-6,11,18H,1-2,7-9H2,(H2,19,20,21)
InChIKeyVUTKGESFIHYDOR-UHFFFAOYSA-N
XLogP2.97
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
N-cyclopentyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 18588731
1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
CID 107172624
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea
CID 118409077
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 154114146
1-(5-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107585253
1-(1-tert-butylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 68609241
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
1-(4-cyanophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436695
1-[4-(azepan-4-ylamino)phenyl]-3-methylurea
CID 103981461

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 107172652) is 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VUTKGESFIHYDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)10-3-5-12(6-4-10)20-13(21)19-11-2-1-8-18-9-7-11/h3-6,11,18H,1-2,7-9H2,(H2,19,20,21).
What are the key properties of 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 301.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 107172652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).