N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide

C23H20F6N6O2 — CID 166878556

IUPACN-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)C2CC2)cn1
InChIInChI=1S/C23H20F6N6O2/c1-2-17(34-21(37)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29)19-31-11-32-35(19)18-6-5-16(10-30-18)33-20(36)12-3-4-12/h5-12,17H,2-4H2,1H3,(H,33,36)(H,34,37)
InChIKeyCYUDKFNFDDGKAK-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.93
Rot. Bonds7

About N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide

N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 166878556) has the molecular formula C23H20F6N6O2 and a molecular weight of 526.44 g/mol. Its IUPAC name is N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID166878556
Molecular FormulaC23H20F6N6O2
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC NameN-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)C2CC2)cn1
InChIInChI=1S/C23H20F6N6O2/c1-2-17(34-21(37)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29)19-31-11-32-35(19)18-6-5-16(10-30-18)33-20(36)12-3-4-12/h5-12,17H,2-4H2,1H3,(H,33,36)(H,34,37)
InChIKeyCYUDKFNFDDGKAK-UHFFFAOYSA-N
XLogP4.93
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide (CID 166878556) is N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide is CCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(NC(=O)C2CC2)cn1.
What is the InChIKey of N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CYUDKFNFDDGKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O2/c1-2-17(34-21(37)13-7-14(22(24,25)26)9-15(8-13)23(27,28)29)19-31-11-32-35(19)18-6-5-16(10-30-18)33-20(36)12-3-4-12/h5-12,17H,2-4H2,1H3,(H,33,36)(H,34,37).
What are the key properties of N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide?
N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 526.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-(cyclopropanecarbonylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]propyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 166878556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).