3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

C23H20ClF3N6O3 — CID 156742174

IUPAC3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(C(=O)N2CC3CC(C2)O3)cn1
InChIInChI=1S/C23H20ClF3N6O3/c1-12(31-21(34)14-4-15(23(25,26)27)6-16(24)5-14)20-29-11-30-33(20)19-3-2-13(8-28-19)22(35)32-9-17-7-18(10-32)36-17/h2-6,8,11-12,17-18H,7,9-10H2,1H3,(H,31,34)/t12-,17?,18?/m0/s1
InChIKeyZSDCNABVIJUHJK-KAMYHZANSA-N
MW520.90 g/mol
LogP3.44
Rot. Bonds5

About 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 156742174) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID156742174
Molecular FormulaC23H20ClF3N6O3
Molecular Weight520.90 g/mol
Exact Mass520.12
IUPAC Name3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(C(=O)N2CC3CC(C2)O3)cn1
InChIInChI=1S/C23H20ClF3N6O3/c1-12(31-21(34)14-4-15(23(25,26)27)6-16(24)5-14)20-29-11-30-33(20)19-3-2-13(8-28-19)22(35)32-9-17-7-18(10-32)36-17/h2-6,8,11-12,17-18H,7,9-10H2,1H3,(H,31,34)/t12-,17?,18?/m0/s1
InChIKeyZSDCNABVIJUHJK-KAMYHZANSA-N
XLogP3.44
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 156742174) is 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is C[C@H](NC(=O)c1cc(Cl)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(C(=O)N2CC3CC(C2)O3)cn1.
What is the InChIKey of 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ZSDCNABVIJUHJK-KAMYHZANSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3/c1-12(31-21(34)14-4-15(23(25,26)27)6-16(24)5-14)20-29-11-30-33(20)19-3-2-13(8-28-19)22(35)32-9-17-7-18(10-32)36-17/h2-6,8,11-12,17-18H,7,9-10H2,1H3,(H,31,34)/t12-,17?,18?/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 520.90 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 156742174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).