(2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine

C20H22F3N7O — CID 90934824

IUPAC(2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)nc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C20H22F3N7O/c1-31-16-9-10-17(30-19(20(21,22)23)27-28-29-30)26-15(16)12-25-14-8-5-11-24-18(14)13-6-3-2-4-7-13/h2-4,6-7,9-10,14,18,24-25H,5,8,11-12H2,1H3/t14-,18-/m0/s1
InChIKeySUOVABAIKYRWNW-KSSFIOAISA-N
MW433.44 g/mol
LogP2.67
Rot. Bonds6

About (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 90934824) has the molecular formula C20H22F3N7O and a molecular weight of 433.44 g/mol. Its IUPAC name is (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID90934824
Molecular FormulaC20H22F3N7O
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Name(2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)nc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C20H22F3N7O/c1-31-16-9-10-17(30-19(20(21,22)23)27-28-29-30)26-15(16)12-25-14-8-5-11-24-18(14)13-6-3-2-4-7-13/h2-4,6-7,9-10,14,18,24-25H,5,8,11-12H2,1H3/t14-,18-/m0/s1
InChIKeySUOVABAIKYRWNW-KSSFIOAISA-N
XLogP2.67
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine (CID 90934824) is (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(-n2nnnc2C(F)(F)F)nc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is SUOVABAIKYRWNW-KSSFIOAISA-N. The full InChI is InChI=1S/C20H22F3N7O/c1-31-16-9-10-17(30-19(20(21,22)23)27-28-29-30)26-15(16)12-25-14-8-5-11-24-18(14)13-6-3-2-4-7-13/h2-4,6-7,9-10,14,18,24-25H,5,8,11-12H2,1H3/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 433.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 90934824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).