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N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide

C20H18F4N6O2 — CID 177049839

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(F)(F)F)nc1C(=O)N[C@H]1CCCc2oc(-c3cc(C4CC4)ncc3F)nc21
InChIInChI=1S/C20H18F4N6O2/c1-30-16(28-19(29-30)20(22,23)24)17(31)26-12-3-2-4-14-15(12)27-18(32-14)10-7-13(9-5-6-9)25-8-11(10)21/h7-9,12H,2-6H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyTWBSIBDDTVJFPA-LBPRGKRZSA-N
MW450.40 g/mol
LogP3.71
Rot. Bonds4

About N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide

N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 177049839) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
PubChem CID177049839
Molecular FormulaC20H18F4N6O2
Molecular Weight450.40 g/mol
Exact Mass450.14
IUPAC NameN-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(F)(F)F)nc1C(=O)N[C@H]1CCCc2oc(-c3cc(C4CC4)ncc3F)nc21
InChIInChI=1S/C20H18F4N6O2/c1-30-16(28-19(29-30)20(22,23)24)17(31)26-12-3-2-4-14-15(12)27-18(32-14)10-7-13(9-5-6-9)25-8-11(10)21/h7-9,12H,2-6H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyTWBSIBDDTVJFPA-LBPRGKRZSA-N
XLogP3.71
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide (CID 177049839) is N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide is Cn1nc(C(F)(F)F)nc1C(=O)N[C@H]1CCCc2oc(-c3cc(C4CC4)ncc3F)nc21.
What is the InChIKey of N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is TWBSIBDDTVJFPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-30-16(28-19(29-30)20(22,23)24)17(31)26-12-3-2-4-14-15(12)27-18(32-14)10-7-13(9-5-6-9)25-8-11(10)21/h7-9,12H,2-6H2,1H3,(H,26,31)/t12-/m0/s1.
What are the key properties of N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide?
N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 450.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-cyclopropyl-5-fluoro-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 177049839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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