1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea

C17H20ClF6N3O3 — CID 87692796

IUPAC1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea
SMILESCCC(N(C(N)=O)N(C(=O)c1cc(Cl)ccc1OC)C(CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20ClF6N3O3/c1-4-12(16(19,20)21)26(27(15(25)29)13(5-2)17(22,23)24)14(28)10-8-9(18)6-7-11(10)30-3/h6-8,12-13H,4-5H2,1-3H3,(H2,25,29)
InChIKeyMQHZYPGXCFZLIU-UHFFFAOYSA-N
MW463.81 g/mol
LogP4.77
Rot. Bonds6

About 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea

1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea (PubChem CID 87692796) has the molecular formula C17H20ClF6N3O3 and a molecular weight of 463.81 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea
PubChem CID87692796
Molecular FormulaC17H20ClF6N3O3
Molecular Weight463.81 g/mol
Exact Mass463.11
IUPAC Name1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea
SMILESCCC(N(C(N)=O)N(C(=O)c1cc(Cl)ccc1OC)C(CC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20ClF6N3O3/c1-4-12(16(19,20)21)26(27(15(25)29)13(5-2)17(22,23)24)14(28)10-8-9(18)6-7-11(10)30-3/h6-8,12-13H,4-5H2,1-3H3,(H2,25,29)
InChIKeyMQHZYPGXCFZLIU-UHFFFAOYSA-N
XLogP4.77
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.81
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 56531101
5-chloro-N-ethyl-2-methoxy-N-pyridin-3-ylbenzamide
CID 56827227
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-ethyl-2-methoxybenzamide
CID 79667577
N-[(2S)-butan-2-yl]-5-chloro-2-methoxybenzamide
CID 848311
N-(2-amino-2-hydroxyiminoethyl)-5-chloro-2-methoxy-N-methylbenzamide
CID 76928902
N-(2-bromoethyl)-5-chloro-N-ethyl-2-methoxybenzamide
CID 80661232
N-(2-bromoethyl)-5-chloro-2-methoxy-N-methylbenzamide
CID 80658337
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-chloro-2,2-difluoroacetate
CID 19296098
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)butanamide
CID 50944939
5-chloro-2-methoxybenzoate
CID 6933314
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
5-chloro-N-(2-cyanopropyl)-N-ethyl-2-methoxybenzamide
CID 54988535

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea?
The IUPAC name of 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea (CID 87692796) is 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea.
What is the SMILES notation for 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea?
The canonical SMILES for 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea is CCC(N(C(N)=O)N(C(=O)c1cc(Cl)ccc1OC)C(CC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea?
The InChIKey is MQHZYPGXCFZLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF6N3O3/c1-4-12(16(19,20)21)26(27(15(25)29)13(5-2)17(22,23)24)14(28)10-8-9(18)6-7-11(10)30-3/h6-8,12-13H,4-5H2,1-3H3,(H2,25,29).
What are the key properties of 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea?
1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea has a molecular weight of 463.81 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxybenzoyl)-(1,1,1-trifluorobutan-2-yl)amino]-1-(1,1,1-trifluorobutan-2-yl)urea is sourced from PubChem (CID 87692796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).