N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide

C22H23F4N7O — CID 70689387

IUPACN-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESCN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1F
InChIInChI=1S/C22H23F4N7O/c1-31(21(34)10-15-2-5-17(6-3-15)33-14-28-29-30-33)19-8-9-32(13-18(19)23)12-16-4-7-20(27-11-16)22(24,25)26/h2-7,11,14,18-19H,8-10,12-13H2,1H3/t18-,19+/m0/s1
InChIKeyFFVOALNBSADVPY-RBUKOAKNSA-N
MW477.47 g/mol
LogP2.69
Rot. Bonds6

About N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide

N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide (PubChem CID 70689387) has the molecular formula C22H23F4N7O and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide
PubChem CID70689387
Molecular FormulaC22H23F4N7O
Molecular Weight477.47 g/mol
Exact Mass477.19
IUPAC NameN-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide
SMILESCN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1F
InChIInChI=1S/C22H23F4N7O/c1-31(21(34)10-15-2-5-17(6-3-15)33-14-28-29-30-33)19-8-9-32(13-18(19)23)12-16-4-7-20(27-11-16)22(24,25)26/h2-7,11,14,18-19H,8-10,12-13H2,1H3/t18-,19+/m0/s1
InChIKeyFFVOALNBSADVPY-RBUKOAKNSA-N
XLogP2.69
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The IUPAC name of N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide (CID 70689387) is N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The canonical SMILES for N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide is CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1F.
What is the InChIKey of N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide?
The InChIKey is FFVOALNBSADVPY-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23F4N7O/c1-31(21(34)10-15-2-5-17(6-3-15)33-14-28-29-30-33)19-8-9-32(13-18(19)23)12-16-4-7-20(27-11-16)22(24,25)26/h2-7,11,14,18-19H,8-10,12-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide?
N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide has a molecular weight of 477.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-fluoro-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-N-methyl-2-[4-(tetrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 70689387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).