[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C28H34F3N7O4S — CID 23080102

IUPAC[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1c1ccccc1
InChIInChI=1S/C28H34F3N7O4S/c1-42-25-9-8-22(38-27(28(29,30)31)33-34-35-38)16-21(25)17-32-24-12-13-36(18-23(24)19-6-4-3-5-7-19)26(39)20-10-14-37(15-11-20)43(2,40)41/h3-9,16,20,23-24,32H,10-15,17-18H2,1-2H3
InChIKeyABGFPZVKHSMIHS-UHFFFAOYSA-N
MW621.69 g/mol
LogP2.84
Rot. Bonds8

About [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 23080102) has the molecular formula C28H34F3N7O4S and a molecular weight of 621.69 g/mol. Its IUPAC name is [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID23080102
Molecular FormulaC28H34F3N7O4S
Molecular Weight621.69 g/mol
Exact Mass621.23
IUPAC Name[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1c1ccccc1
InChIInChI=1S/C28H34F3N7O4S/c1-42-25-9-8-22(38-27(28(29,30)31)33-34-35-38)16-21(25)17-32-24-12-13-36(18-23(24)19-6-4-3-5-7-19)26(39)20-10-14-37(15-11-20)43(2,40)41/h3-9,16,20,23-24,32H,10-15,17-18H2,1-2H3
InChIKeyABGFPZVKHSMIHS-UHFFFAOYSA-N
XLogP2.84
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 23080102) is [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1c1ccccc1.
What is the InChIKey of [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is ABGFPZVKHSMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O4S/c1-42-25-9-8-22(38-27(28(29,30)31)33-34-35-38)16-21(25)17-32-24-12-13-36(18-23(24)19-6-4-3-5-7-19)26(39)20-10-14-37(15-11-20)43(2,40)41/h3-9,16,20,23-24,32H,10-15,17-18H2,1-2H3.
What are the key properties of [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 621.69 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 23080102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).