3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide

C24H23ClF3N5O4 — CID 178047190

IUPAC3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(OC(F)(F)F)c1)c1nccnc1-c1ccc(C(=O)NN(C)CCO)cc1
InChIInChI=1S/C24H23ClF3N5O4/c1-14(31-22(35)17-11-18(25)13-19(12-17)37-24(26,27)28)20-21(30-8-7-29-20)15-3-5-16(6-4-15)23(36)32-33(2)9-10-34/h3-8,11-14,34H,9-10H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyUCFHDOCBKIKNOT-UHFFFAOYSA-N
MW537.93 g/mol
LogP3.76
Rot. Bonds9

About 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide

3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide (PubChem CID 178047190) has the molecular formula C24H23ClF3N5O4 and a molecular weight of 537.93 g/mol. Its IUPAC name is 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide
PubChem CID178047190
Molecular FormulaC24H23ClF3N5O4
Molecular Weight537.93 g/mol
Exact Mass537.14
IUPAC Name3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide
SMILESCC(NC(=O)c1cc(Cl)cc(OC(F)(F)F)c1)c1nccnc1-c1ccc(C(=O)NN(C)CCO)cc1
InChIInChI=1S/C24H23ClF3N5O4/c1-14(31-22(35)17-11-18(25)13-19(12-17)37-24(26,27)28)20-21(30-8-7-29-20)15-3-5-16(6-4-15)23(36)32-33(2)9-10-34/h3-8,11-14,34H,9-10H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyUCFHDOCBKIKNOT-UHFFFAOYSA-N
XLogP3.76
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[1-[3-(6-methoxypyridazin-3-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 171813894
N,N-dimethyl-2-[3-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]pyrazin-2-yl]-1,3-thiazole-5-carboxamide
CID 167323001
3-chloro-N-[(1R)-1-(3-pyridin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 175763170
N-[1-(6-chloro-3-pyrimidin-2-ylquinoxalin-2-yl)ethyl]-3-methylsulfonyl-5-(trifluoromethoxy)benzamide
CID 177314495
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 95153133
4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 156744752
2-[3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]pyrazin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 167323015
N-[(1R)-1-[6-methyl-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-3-(trifluoromethoxy)benzamide
CID 87342094
4-[(Z)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyridin-2-yl-2-(trifluoromethyl)benzohydrazide
CID 135341435
N-(2-hydroxyethyl)-N-propan-2-yl-4-(trifluoromethoxy)benzamide
CID 43573749

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide (CID 178047190) is 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide is CC(NC(=O)c1cc(Cl)cc(OC(F)(F)F)c1)c1nccnc1-c1ccc(C(=O)NN(C)CCO)cc1.
What is the InChIKey of 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is UCFHDOCBKIKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4/c1-14(31-22(35)17-11-18(25)13-19(12-17)37-24(26,27)28)20-21(30-8-7-29-20)15-3-5-16(6-4-15)23(36)32-33(2)9-10-34/h3-8,11-14,34H,9-10H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide?
3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 537.93 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[3-[4-[[2-hydroxyethyl(methyl)amino]carbamoyl]phenyl]pyrazin-2-yl]ethyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 178047190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).