4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

C21H22FN5O3S — CID 38772491

IUPAC4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc(-n2ccnc2)nc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H22FN5O3S/c22-18-6-5-17(12-19(18)31(29,30)27-9-2-1-3-10-27)21(28)25-14-16-4-7-20(24-13-16)26-11-8-23-15-26/h4-8,11-13,15H,1-3,9-10,14H2,(H,25,28)
InChIKeyLGWTYDVLIRPARE-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.51
Rot. Bonds6

About 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 38772491) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID38772491
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1ccc(-n2ccnc2)nc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H22FN5O3S/c22-18-6-5-17(12-19(18)31(29,30)27-9-2-1-3-10-27)21(28)25-14-16-4-7-20(24-13-16)26-11-8-23-15-26/h4-8,11-13,15H,1-3,9-10,14H2,(H,25,28)
InChIKeyLGWTYDVLIRPARE-UHFFFAOYSA-N
XLogP2.51
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
2-imidazol-1-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 51085856
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 78858270
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
4-chloro-3-piperidin-1-ylsulfonyl-N-(pyridin-4-ylmethyl)benzamide
CID 2524943
4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
4-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 24589970
1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
CID 37028211
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
4-fluoro-3-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 55597318

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (CID 38772491) is 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is O=C(NCc1ccc(-n2ccnc2)nc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LGWTYDVLIRPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c22-18-6-5-17(12-19(18)31(29,30)27-9-2-1-3-10-27)21(28)25-14-16-4-7-20(24-13-16)26-11-8-23-15-26/h4-8,11-13,15H,1-3,9-10,14H2,(H,25,28).
What are the key properties of 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 443.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 38772491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).