(2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine

C21H25F3N6O — CID 162574248

IUPAC(2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1C1=CCCC=C1
InChIInChI=1S/C21H25F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h3,6-7,9-10,12,17,19,25-26H,2,4-5,8,11,13H2,1H3/t17-,19-/m0/s1
InChIKeyYWSAZQNYWWAEGP-HKUYNNGSSA-N
MW434.47 g/mol
LogP3.18
Rot. Bonds6

About (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine

(2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine (PubChem CID 162574248) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine
PubChem CID162574248
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1C1=CCCC=C1
InChIInChI=1S/C21H25F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h3,6-7,9-10,12,17,19,25-26H,2,4-5,8,11,13H2,1H3/t17-,19-/m0/s1
InChIKeyYWSAZQNYWWAEGP-HKUYNNGSSA-N
XLogP3.18
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine?
The IUPAC name of (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine (CID 162574248) is (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine.
What is the SMILES notation for (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine?
The canonical SMILES for (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1C1=CCCC=C1.
What is the InChIKey of (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine?
The InChIKey is YWSAZQNYWWAEGP-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h3,6-7,9-10,12,17,19,25-26H,2,4-5,8,11,13H2,1H3/t17-,19-/m0/s1.
What are the key properties of (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine?
(2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine has a molecular weight of 434.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 162574248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).