(4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol

C20H28F3N3O3 — CID 134786645

IUPAC(4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol
SMILESCC1(C)C[C@H]2C[C@@H](O)[C@H](N3CCN(c4ccc(C(F)(F)F)cn4)CC3)[C@]2(O)CO1
InChIInChI=1S/C20H28F3N3O3/c1-18(2)10-14-9-15(27)17(19(14,28)12-29-18)26-7-5-25(6-8-26)16-4-3-13(11-24-16)20(21,22)23/h3-4,11,14-15,17,27-28H,5-10,12H2,1-2H3/t14-,15-,17+,19+/m1/s1
InChIKeyRCMQTRRYPIEJMP-RRIFGTCXSA-N
MW415.46 g/mol
LogP1.90
Rot. Bonds2

About (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol

(4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol (PubChem CID 134786645) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol.

Molecular Properties

Compound Name(4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol
PubChem CID134786645
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Name(4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol
SMILESCC1(C)C[C@H]2C[C@@H](O)[C@H](N3CCN(c4ccc(C(F)(F)F)cn4)CC3)[C@]2(O)CO1
InChIInChI=1S/C20H28F3N3O3/c1-18(2)10-14-9-15(27)17(19(14,28)12-29-18)26-7-5-25(6-8-26)16-4-3-13(11-24-16)20(21,22)23/h3-4,11,14-15,17,27-28H,5-10,12H2,1-2H3/t14-,15-,17+,19+/m1/s1
InChIKeyRCMQTRRYPIEJMP-RRIFGTCXSA-N
XLogP1.90
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridin-3-amine
CID 2741603
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 51163234
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol
CID 91491460
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]azanium
CID 28873857
5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 59232490
methyl (E)-4-oxo-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]but-2-enoate
CID 146099466
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol?
The IUPAC name of (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol (CID 134786645) is (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol.
What is the SMILES notation for (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol?
The canonical SMILES for (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol is CC1(C)C[C@H]2C[C@@H](O)[C@H](N3CCN(c4ccc(C(F)(F)F)cn4)CC3)[C@]2(O)CO1.
What is the InChIKey of (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol?
The InChIKey is RCMQTRRYPIEJMP-RRIFGTCXSA-N. The full InChI is InChI=1S/C20H28F3N3O3/c1-18(2)10-14-9-15(27)17(19(14,28)12-29-18)26-7-5-25(6-8-26)16-4-3-13(11-24-16)20(21,22)23/h3-4,11,14-15,17,27-28H,5-10,12H2,1-2H3/t14-,15-,17+,19+/m1/s1.
What are the key properties of (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol?
(4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol has a molecular weight of 415.46 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol is sourced from PubChem (CID 134786645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).