[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone

C23H27F3N6O3 — CID 97076675

IUPAC[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H](c2nnc3n2CCC3)C1
InChIInChI=1S/C23H27F3N6O3/c24-23(25,26)17-5-6-18(19(13-17)32(34)35)29-11-7-15(8-12-29)22(33)30-9-1-3-16(14-30)21-28-27-20-4-2-10-31(20)21/h5-6,13,15-16H,1-4,7-12,14H2/t16-/m1/s1
InChIKeySRIZMTBHYDUNJH-MRXNPFEDSA-N
MW492.50 g/mol
LogP3.77
Rot. Bonds4

About [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone

[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone (PubChem CID 97076675) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone
PubChem CID97076675
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Name[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H](c2nnc3n2CCC3)C1
InChIInChI=1S/C23H27F3N6O3/c24-23(25,26)17-5-6-18(19(13-17)32(34)35)29-11-7-15(8-12-29)22(33)30-9-1-3-16(14-30)21-28-27-20-4-2-10-31(20)21/h5-6,13,15-16H,1-4,7-12,14H2/t16-/m1/s1
InChIKeySRIZMTBHYDUNJH-MRXNPFEDSA-N
XLogP3.77
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280248
[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38720533
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 133422966
N-butyl-N-methyl-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 55860117
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 32756616
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
N-cyclohexyl-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55334595
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone?
The IUPAC name of [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone (CID 97076675) is [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone?
The canonical SMILES for [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone is O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H](c2nnc3n2CCC3)C1.
What is the InChIKey of [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone?
The InChIKey is SRIZMTBHYDUNJH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c24-23(25,26)17-5-6-18(19(13-17)32(34)35)29-11-7-15(8-12-29)22(33)30-9-1-3-16(14-30)21-28-27-20-4-2-10-31(20)21/h5-6,13,15-16H,1-4,7-12,14H2/t16-/m1/s1.
What are the key properties of [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone?
[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone has a molecular weight of 492.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone is sourced from PubChem (CID 97076675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).