(5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one

C22H23F3N6O2 — CID 54019805

IUPAC(5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
SMILESCOc1ccc(-n2nnnc2C)cc1CN[C@H]1CCC(=O)N[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N6O2/c1-13-28-29-30-31(13)17-7-9-19(33-2)15(11-17)12-26-18-8-10-20(32)27-21(18)14-3-5-16(6-4-14)22(23,24)25/h3-7,9,11,18,21,26H,8,10,12H2,1-2H3,(H,27,32)/t18-,21-/m0/s1
InChIKeyKYDMYNOYPURLDX-RXVVDRJESA-N
MW460.46 g/mol
LogP3.11
Rot. Bonds6

About (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one

(5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one (PubChem CID 54019805) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
PubChem CID54019805
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name(5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
SMILESCOc1ccc(-n2nnnc2C)cc1CN[C@H]1CCC(=O)N[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N6O2/c1-13-28-29-30-31(13)17-7-9-19(33-2)15(11-17)12-26-18-8-10-20(32)27-21(18)14-3-5-16(6-4-14)22(23,24)25/h3-7,9,11,18,21,26H,8,10,12H2,1-2H3,(H,27,32)/t18-,21-/m0/s1
InChIKeyKYDMYNOYPURLDX-RXVVDRJESA-N
XLogP3.11
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The IUPAC name of (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one (CID 54019805) is (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one.
What is the SMILES notation for (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The canonical SMILES for (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one is COc1ccc(-n2nnnc2C)cc1CN[C@H]1CCC(=O)N[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The InChIKey is KYDMYNOYPURLDX-RXVVDRJESA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-13-28-29-30-31(13)17-7-9-19(33-2)15(11-17)12-26-18-8-10-20(32)27-21(18)14-3-5-16(6-4-14)22(23,24)25/h3-7,9,11,18,21,26H,8,10,12H2,1-2H3,(H,27,32)/t18-,21-/m0/s1.
What are the key properties of (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one?
(5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one has a molecular weight of 460.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methylamino]-6-[4-(trifluoromethyl)phenyl]piperidin-2-one is sourced from PubChem (CID 54019805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).