1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide

C23H20Cl2F3N9O2 — CID 142564204

IUPAC1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide
SMILESNC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CC1
InChIInChI=1S/C23H20Cl2F3N9O2/c24-14-5-3-13(4-6-14)18-34-36(11-17-31-12-37(33-17)19-15(25)2-1-9-30-19)21(39)35(18)10-16(23(26,27)28)32-20(38)22(29)7-8-22/h1-6,9,12,16H,7-8,10-11,29H2,(H,32,38)
InChIKeyPSPCOLNRYHHQRX-UHFFFAOYSA-N
MW582.37 g/mol
LogP2.58
Rot. Bonds8

About 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide

1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 142564204) has the molecular formula C23H20Cl2F3N9O2 and a molecular weight of 582.37 g/mol. Its IUPAC name is 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide
PubChem CID142564204
Molecular FormulaC23H20Cl2F3N9O2
Molecular Weight582.37 g/mol
Exact Mass581.11
IUPAC Name1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide
SMILESNC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CC1
InChIInChI=1S/C23H20Cl2F3N9O2/c24-14-5-3-13(4-6-14)18-34-36(11-17-31-12-37(33-17)19-15(25)2-1-9-30-19)21(39)35(18)10-16(23(26,27)28)32-20(38)22(29)7-8-22/h1-6,9,12,16H,7-8,10-11,29H2,(H,32,38)
InChIKeyPSPCOLNRYHHQRX-UHFFFAOYSA-N
XLogP2.58
TPSA138.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide (CID 142564204) is 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide is NC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CC1.
What is the InChIKey of 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is PSPCOLNRYHHQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N9O2/c24-14-5-3-13(4-6-14)18-34-36(11-17-31-12-37(33-17)19-15(25)2-1-9-30-19)21(39)35(18)10-16(23(26,27)28)32-20(38)22(29)7-8-22/h1-6,9,12,16H,7-8,10-11,29H2,(H,32,38).
What are the key properties of 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide?
1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 582.37 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142564204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).