[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone

C20H20F6N4O — CID 118483485

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCNC2)N1CCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F6N4O/c21-19(22,23)13-7-12(8-14(9-13)20(24,25)26)11-2-5-30(6-3-11)18(31)17-15-1-4-27-10-16(15)28-29-17/h7-9,11,27H,1-6,10H2,(H,28,29)
InChIKeyBXJYBUULIOUKOH-UHFFFAOYSA-N
MW446.40 g/mol
LogP4.11
Rot. Bonds2

About [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone

[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone (PubChem CID 118483485) has the molecular formula C20H20F6N4O and a molecular weight of 446.40 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
PubChem CID118483485
Molecular FormulaC20H20F6N4O
Molecular Weight446.40 g/mol
Exact Mass446.15
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCNC2)N1CCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F6N4O/c21-19(22,23)13-7-12(8-14(9-13)20(24,25)26)11-2-5-30(6-3-11)18(31)17-15-1-4-27-10-16(15)28-29-17/h7-9,11,27H,1-6,10H2,(H,28,29)
InChIKeyBXJYBUULIOUKOH-UHFFFAOYSA-N
XLogP4.11
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone (CID 118483485) is [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone is O=C(c1n[nH]c2c1CCNC2)N1CCC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone?
The InChIKey is BXJYBUULIOUKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O/c21-19(22,23)13-7-12(8-14(9-13)20(24,25)26)11-2-5-30(6-3-11)18(31)17-15-1-4-27-10-16(15)28-29-17/h7-9,11,27H,1-6,10H2,(H,28,29).
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone has a molecular weight of 446.40 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone is sourced from PubChem (CID 118483485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).