5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide

C24H19Cl2F4N5O3 — CID 18727822

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H19Cl2F4N5O3/c1-31-21(35(2)3)12-4-6-15(17(27)8-12)22(36)34-20-16(9-14(26)10-18(20)38-24(28,29)30)23(37)33-19-7-5-13(25)11-32-19/h4-11H,1-3H3,(H,34,36)(H,32,33,37)/b31-21-
InChIKeyNMDYSXJHKXXONI-YQYKVWLJSA-N
MW572.35 g/mol
LogP5.87
Rot. Bonds6

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide (PubChem CID 18727822) has the molecular formula C24H19Cl2F4N5O3 and a molecular weight of 572.35 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide
PubChem CID18727822
Molecular FormulaC24H19Cl2F4N5O3
Molecular Weight572.35 g/mol
Exact Mass571.08
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide
SMILESC/N=C(/c1ccc(C(=O)Nc2c(OC(F)(F)F)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H19Cl2F4N5O3/c1-31-21(35(2)3)12-4-6-15(17(27)8-12)22(36)34-20-16(9-14(26)10-18(20)38-24(28,29)30)23(37)33-19-7-5-13(25)11-32-19/h4-11H,1-3H3,(H,34,36)(H,32,33,37)/b31-21-
InChIKeyNMDYSXJHKXXONI-YQYKVWLJSA-N
XLogP5.87
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.35
LogP ≤ 55.87
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 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide (CID 18727822) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-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)N(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide?
The InChIKey is NMDYSXJHKXXONI-YQYKVWLJSA-N. The full InChI is InChI=1S/C24H19Cl2F4N5O3/c1-31-21(35(2)3)12-4-6-15(17(27)8-12)22(36)34-20-16(9-14(26)10-18(20)38-24(28,29)30)23(37)33-19-7-5-13(25)11-32-19/h4-11H,1-3H3,(H,34,36)(H,32,33,37)/b31-21-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide has a molecular weight of 572.35 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 18727822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).