[1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

C19H29F2N5O — CID 126811242

IUPAC[1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(CC(F)F)CC1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C19H29F2N5O/c20-16(21)13-24-11-7-14(8-12-24)19(27)25-10-4-5-15(25)18-23-22-17-6-2-1-3-9-26(17)18/h14-16H,1-13H2
InChIKeyUCXINXQJKBDMCK-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.65
Rot. Bonds4

About [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

[1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 126811242) has the molecular formula C19H29F2N5O and a molecular weight of 381.47 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID126811242
Molecular FormulaC19H29F2N5O
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name[1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(CC(F)F)CC1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C19H29F2N5O/c20-16(21)13-24-11-7-14(8-12-24)19(27)25-10-4-5-15(25)18-23-22-17-6-2-1-3-9-26(17)18/h14-16H,1-13H2
InChIKeyUCXINXQJKBDMCK-UHFFFAOYSA-N
XLogP2.65
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42892566
cyclopentyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 45802662
4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
cyclopropyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 53515801
3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
CID 92578883
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 131895799
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55618529
3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine
CID 70712377
N,N-dimethyl-1-{4-methyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine
CID 70760520
4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72843896
({4-ethyl-5-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 72924127

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (CID 126811242) is [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is O=C(C1CCN(CC(F)F)CC1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UCXINXQJKBDMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O/c20-16(21)13-24-11-7-14(8-12-24)19(27)25-10-4-5-15(25)18-23-22-17-6-2-1-3-9-26(17)18/h14-16H,1-13H2.
What are the key properties of [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
[1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 381.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 126811242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).