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

C20H19F3N6O2 — CID 177051144

IUPACN-[(4S)-2-(2-cyclopropyl-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(-c3ccnc(C4CC4)c3)nc21
InChIInChI=1S/C20H19F3N6O2/c1-29-16(27-19(28-29)20(21,22)23)17(30)25-12-3-2-4-14-15(12)26-18(31-14)11-7-8-24-13(9-11)10-5-6-10/h7-10,12H,2-6H2,1H3,(H,25,30)/t12-/m0/s1
InChIKeyQCPHUIUNVZDTJH-LBPRGKRZSA-N
MW432.41 g/mol
LogP3.57
Rot. Bonds4

About N-[(4S)-2-(2-cyclopropyl-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-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 177051144) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[(4S)-2-(2-cyclopropyl-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-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
PubChem CID177051144
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC NameN-[(4S)-2-(2-cyclopropyl-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(-c3ccnc(C4CC4)c3)nc21
InChIInChI=1S/C20H19F3N6O2/c1-29-16(27-19(28-29)20(21,22)23)17(30)25-12-3-2-4-14-15(12)26-18(31-14)11-7-8-24-13(9-11)10-5-6-10/h7-10,12H,2-6H2,1H3,(H,25,30)/t12-/m0/s1
InChIKeyQCPHUIUNVZDTJH-LBPRGKRZSA-N
XLogP3.57
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4S)-2-(2-cyclopropyl-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-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-4-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-4-yl]-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide (CID 177051144) is N-[(4S)-2-(2-cyclopropyl-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-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-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(-c3ccnc(C4CC4)c3)nc21.
What is the InChIKey of N-[(4S)-2-(2-cyclopropyl-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 QCPHUIUNVZDTJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-29-16(27-19(28-29)20(21,22)23)17(30)25-12-3-2-4-14-15(12)26-18(31-14)11-7-8-24-13(9-11)10-5-6-10/h7-10,12H,2-6H2,1H3,(H,25,30)/t12-/m0/s1.
What are the key properties of N-[(4S)-2-(2-cyclopropyl-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-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 432.41 g/mol, XLogP of 3.57, 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-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 177051144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).