(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C17H18ClFN4O — CID 124568710

IUPAC(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC[C@H](c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C17H18ClFN4O/c18-13-8-11(5-6-14(13)19)17(24)23-7-1-2-12(9-23)16-20-15(21-22-16)10-3-4-10/h5-6,8,10,12H,1-4,7,9H2,(H,20,21,22)/t12-/m0/s1
InChIKeyGYQPLOZAENVZJX-LBPRGKRZSA-N
MW348.81 g/mol
LogP3.49
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 124568710) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID124568710
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Name(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC[C@H](c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C17H18ClFN4O/c18-13-8-11(5-6-14(13)19)17(24)23-7-1-2-12(9-23)16-20-15(21-22-16)10-3-4-10/h5-6,8,10,12H,1-4,7,9H2,(H,20,21,22)/t12-/m0/s1
InChIKeyGYQPLOZAENVZJX-LBPRGKRZSA-N
XLogP3.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 138996513
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 53192223
(3-chloro-4-fluorophenyl)-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95093509
[5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 56587274
N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 139001025
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 75470359
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 53192419
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 171141701
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 75476886
(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 97350725

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 124568710) is (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC[C@H](c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is GYQPLOZAENVZJX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c18-13-8-11(5-6-14(13)19)17(24)23-7-1-2-12(9-23)16-20-15(21-22-16)10-3-4-10/h5-6,8,10,12H,1-4,7,9H2,(H,20,21,22)/t12-/m0/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 348.81 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 124568710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).