(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C18H23F2N5O — CID 95875635

IUPAC(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCN(C)Cc1nnc([C@H]2CCCN(C(=O)c3cccc(F)c3F)C2)n1C
InChIInChI=1S/C18H23F2N5O/c1-23(2)11-15-21-22-17(24(15)3)12-6-5-9-25(10-12)18(26)13-7-4-8-14(19)16(13)20/h4,7-8,12H,5-6,9-11H2,1-3H3/t12-/m0/s1
InChIKeyDJVLBTLIRNOVJM-LBPRGKRZSA-N
MW363.41 g/mol
LogP2.17
Rot. Bonds4

About (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 95875635) has the molecular formula C18H23F2N5O and a molecular weight of 363.41 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID95875635
Molecular FormulaC18H23F2N5O
Molecular Weight363.41 g/mol
Exact Mass363.19
IUPAC Name(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCN(C)Cc1nnc([C@H]2CCCN(C(=O)c3cccc(F)c3F)C2)n1C
InChIInChI=1S/C18H23F2N5O/c1-23(2)11-15-21-22-17(24(15)3)12-6-5-9-25(10-12)18(26)13-7-4-8-14(19)16(13)20/h4,7-8,12H,5-6,9-11H2,1-3H3/t12-/m0/s1
InChIKeyDJVLBTLIRNOVJM-LBPRGKRZSA-N
XLogP2.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95871403
1-[3-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 70783500
[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 70735262
cyclopropyl-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70752240
2,1,3-benzoxadiazol-5-yl-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894834
2,1,3-benzoxadiazol-5-yl-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95894833
[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 95872332
[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 70713709
(2-hydroxyphenyl)-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97208763
(2-fluorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 75870704
(2,6-difluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97203510
1-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70719031

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 95875635) is (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is CN(C)Cc1nnc([C@H]2CCCN(C(=O)c3cccc(F)c3F)C2)n1C.
What is the InChIKey of (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is DJVLBTLIRNOVJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23F2N5O/c1-23(2)11-15-21-22-17(24(15)3)12-6-5-9-25(10-12)18(26)13-7-4-8-14(19)16(13)20/h4,7-8,12H,5-6,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 363.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95875635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).