[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

C24H31F3N6O2 — CID 11752232

IUPAC[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3nn[nH]n3)CC2)C1
InChIInChI=1S/C24H31F3N6O2/c1-15(2)23(8-5-19(12-23)32-9-6-16(7-10-32)21-28-30-31-29-21)22(34)33-13-17-11-18(24(25,26)27)3-4-20(17)35-14-33/h3-4,11,15-16,19H,5-10,12-14H2,1-2H3,(H,28,29,30,31)/t19-,23+/m1/s1
InChIKeyOCKMSWRVGDIYJD-XXBNENTESA-N
MW492.55 g/mol
LogP3.97
Rot. Bonds4

About [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (PubChem CID 11752232) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
PubChem CID11752232
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3nn[nH]n3)CC2)C1
InChIInChI=1S/C24H31F3N6O2/c1-15(2)23(8-5-19(12-23)32-9-6-16(7-10-32)21-28-30-31-29-21)22(34)33-13-17-11-18(24(25,26)27)3-4-20(17)35-14-33/h3-4,11,15-16,19H,5-10,12-14H2,1-2H3,(H,28,29,30,31)/t19-,23+/m1/s1
InChIKeyOCKMSWRVGDIYJD-XXBNENTESA-N
XLogP3.97
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The IUPAC name of [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (CID 11752232) is [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The canonical SMILES for [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3nn[nH]n3)CC2)C1.
What is the InChIKey of [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The InChIKey is OCKMSWRVGDIYJD-XXBNENTESA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-15(2)23(8-5-19(12-23)32-9-6-16(7-10-32)21-28-30-31-29-21)22(34)33-13-17-11-18(24(25,26)27)3-4-20(17)35-14-33/h3-4,11,15-16,19H,5-10,12-14H2,1-2H3,(H,28,29,30,31)/t19-,23+/m1/s1.
What are the key properties of [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone has a molecular weight of 492.55 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is sourced from PubChem (CID 11752232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).