[(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone

C18H22FN5O — CID 124726975

IUPAC[(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CCc3n[nH]nc3C2)CCN1c1ccccc1F
InChIInChI=1S/C18H22FN5O/c1-12-11-23(8-9-24(12)17-5-3-2-4-14(17)19)18(25)13-6-7-15-16(10-13)21-22-20-15/h2-5,12-13H,6-11H2,1H3,(H,20,21,22)/t12-,13+/m1/s1
InChIKeyCLKWOVBWQXWSGN-OLZOCXBDSA-N
MW343.41 g/mol
LogP1.79
Rot. Bonds2

About [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone

[(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (PubChem CID 124726975) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
PubChem CID124726975
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name[(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CCc3n[nH]nc3C2)CCN1c1ccccc1F
InChIInChI=1S/C18H22FN5O/c1-12-11-23(8-9-24(12)17-5-3-2-4-14(17)19)18(25)13-6-7-15-16(10-13)21-22-20-15/h2-5,12-13H,6-11H2,1H3,(H,20,21,22)/t12-,13+/m1/s1
InChIKeyCLKWOVBWQXWSGN-OLZOCXBDSA-N
XLogP1.79
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
CID 124727027
(6S)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-5,6,7,8-tetrahydrocinnolin-3-one
CID 129416249
[4-(2-fluorophenyl)piperazin-1-yl]-(3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl)methanone
CID 113201144
(5S)-N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxamide
CID 124731170
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
1-[4-(3-methyl-4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110741110
cyclohexyl-[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]methanone
CID 25151066
tert-butyl N-methyl-N-[(3R)-1-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]piperidin-3-yl]carbamate
CID 124744274
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120937671
[(3R)-3-methylpiperazin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 107126386
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolidine-3,5-dione
CID 110703277
(4-methylcyclohexyl)-[(3R)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 71682644

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The IUPAC name of [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone (CID 124726975) is [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone.
What is the SMILES notation for [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The canonical SMILES for [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CCc3n[nH]nc3C2)CCN1c1ccccc1F.
What is the InChIKey of [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
The InChIKey is CLKWOVBWQXWSGN-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-12-11-23(8-9-24(12)17-5-3-2-4-14(17)19)18(25)13-6-7-15-16(10-13)21-22-20-15/h2-5,12-13H,6-11H2,1H3,(H,20,21,22)/t12-,13+/m1/s1.
What are the key properties of [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone?
[(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone has a molecular weight of 343.41 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(2-fluorophenyl)-3-methylpiperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone is sourced from PubChem (CID 124726975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).