N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide

C19H25FN6O2 — CID 119892331

IUPACN-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESO=C(Nc1ccc(NCC2CCCO2)c(F)c1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C19H25FN6O2/c20-16-10-13(3-4-17(16)22-11-15-2-1-9-28-15)23-19(27)18-12-26(25-24-18)14-5-7-21-8-6-14/h3-4,10,12,14-15,21-22H,1-2,5-9,11H2,(H,23,27)
InChIKeyXSTNLHBVIBNNCF-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.18
Rot. Bonds6

About N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide

N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119892331) has the molecular formula C19H25FN6O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119892331
Molecular FormulaC19H25FN6O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC NameN-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESO=C(Nc1ccc(NCC2CCCO2)c(F)c1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C19H25FN6O2/c20-16-10-13(3-4-17(16)22-11-15-2-1-9-28-15)23-19(27)18-12-26(25-24-18)14-5-7-21-8-6-14/h3-4,10,12,14-15,21-22H,1-2,5-9,11H2,(H,23,27)
InChIKeyXSTNLHBVIBNNCF-UHFFFAOYSA-N
XLogP2.18
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119673598
2-chloro-N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-1,3-thiazole-4-carboxamide
CID 97309960
1-piperidin-4-yl-N-(3,4,5-trifluorophenyl)triazole-4-carboxamide
CID 119707993
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119743239
4-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119186214
N-(3,4-dichlorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 75419668
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119860361
N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-6-methylpyridine-3-carboxamide
CID 95774376
3-cyano-N-[3-fluoro-4-[[(2R)-oxolan-2-yl]methylamino]phenyl]benzamide
CID 95633182
N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 99626102
N-(4-tert-butylsulfanylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119769642
N-(2,3-difluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119707837

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119892331) is N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide is O=C(Nc1ccc(NCC2CCCO2)c(F)c1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is XSTNLHBVIBNNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O2/c20-16-10-13(3-4-17(16)22-11-15-2-1-9-28-15)23-19(27)18-12-26(25-24-18)14-5-7-21-8-6-14/h3-4,10,12,14-15,21-22H,1-2,5-9,11H2,(H,23,27).
What are the key properties of N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119892331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).