2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide

C25H19Cl2F4N5O3 — CID 58733712

IUPAC2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C25H19Cl2F4N5O3/c1-32-22(36-7-2-8-36)13-3-5-16(18(28)9-13)23(37)35-21-17(10-15(27)11-19(21)39-25(29,30)31)24(38)34-20-6-4-14(26)12-33-20/h3-6,9-12H,2,7-8H2,1H3,(H,35,37)(H,33,34,38)/b32-22-
InChIKeyUDMGVOXBNZRSSM-JDCMOKTRSA-N
MW584.36 g/mol
LogP6.01
Rot. Bonds6

About 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide

2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide (PubChem CID 58733712) has the molecular formula C25H19Cl2F4N5O3 and a molecular weight of 584.36 g/mol. Its IUPAC name is 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide
PubChem CID58733712
Molecular FormulaC25H19Cl2F4N5O3
Molecular Weight584.36 g/mol
Exact Mass583.08
IUPAC Name2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1
InChIInChI=1S/C25H19Cl2F4N5O3/c1-32-22(36-7-2-8-36)13-3-5-16(18(28)9-13)23(37)35-21-17(10-15(27)11-19(21)39-25(29,30)31)24(38)34-20-6-4-14(26)12-33-20/h3-6,9-12H,2,7-8H2,1H3,(H,35,37)(H,33,34,38)/b32-22-
InChIKeyUDMGVOXBNZRSSM-JDCMOKTRSA-N
XLogP6.01
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.36
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide (CID 58733712) is 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide is C/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC1.
What is the InChIKey of 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
The InChIKey is UDMGVOXBNZRSSM-JDCMOKTRSA-N. The full InChI is InChI=1S/C25H19Cl2F4N5O3/c1-32-22(36-7-2-8-36)13-3-5-16(18(28)9-13)23(37)35-21-17(10-15(27)11-19(21)39-25(29,30)31)24(38)34-20-6-4-14(26)12-33-20/h3-6,9-12H,2,7-8H2,1H3,(H,35,37)(H,33,34,38)/b32-22-.
What are the key properties of 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide?
2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide has a molecular weight of 584.36 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[C-(azetidin-1-yl)-N-methylcarbonimidoyl]-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58733712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).