N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide

C18H22FN5O — CID 95107883

IUPACN-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide
SMILESCN(C)c1cc(N2CCC[C@H](NC(=O)c3ccccc3F)C2)ncn1
InChIInChI=1S/C18H22FN5O/c1-23(2)16-10-17(21-12-20-16)24-9-5-6-13(11-24)22-18(25)14-7-3-4-8-15(14)19/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyLTOOJPVTXJFKTD-ZDUSSCGKSA-N
MW343.41 g/mol
LogP2.08
Rot. Bonds4

About N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide

N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide (PubChem CID 95107883) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide
PubChem CID95107883
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC NameN-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide
SMILESCN(C)c1cc(N2CCC[C@H](NC(=O)c3ccccc3F)C2)ncn1
InChIInChI=1S/C18H22FN5O/c1-23(2)16-10-17(21-12-20-16)24-9-5-6-13(11-24)22-18(25)14-7-3-4-8-15(14)19/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyLTOOJPVTXJFKTD-ZDUSSCGKSA-N
XLogP2.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide?
The IUPAC name of N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide (CID 95107883) is N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide is CN(C)c1cc(N2CCC[C@H](NC(=O)c3ccccc3F)C2)ncn1.
What is the InChIKey of N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide?
The InChIKey is LTOOJPVTXJFKTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-23(2)16-10-17(21-12-20-16)24-9-5-6-13(11-24)22-18(25)14-7-3-4-8-15(14)19/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide?
N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide has a molecular weight of 343.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 95107883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).