N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide

C24H30F3N5O3 — CID 122632318

IUPACN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1
InChIInChI=1S/C24H30F3N5O3/c1-14-17(20(28)31-23(30-14)24(25,26)27)9-8-16-10-12-32(13-11-16)22(34)15(2)29-21(33)18-6-4-5-7-19(18)35-3/h4-7,15-16H,8-13H2,1-3H3,(H,29,33)(H2,28,30,31)/t15-/m0/s1
InChIKeyQNWJLZZKQJNSTM-HNNXBMFYSA-N
MW493.53 g/mol
LogP3.38
Rot. Bonds7

About N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide

N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide (PubChem CID 122632318) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide
PubChem CID122632318
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC NameN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1
InChIInChI=1S/C24H30F3N5O3/c1-14-17(20(28)31-23(30-14)24(25,26)27)9-8-16-10-12-32(13-11-16)22(34)15(2)29-21(33)18-6-4-5-7-19(18)35-3/h4-7,15-16H,8-13H2,1-3H3,(H,29,33)(H2,28,30,31)/t15-/m0/s1
InChIKeyQNWJLZZKQJNSTM-HNNXBMFYSA-N
XLogP3.38
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide (CID 122632318) is N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@@H](C)C(=O)N1CCC(CCc2c(C)nc(C(F)(F)F)nc2N)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide?
The InChIKey is QNWJLZZKQJNSTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-14-17(20(28)31-23(30-14)24(25,26)27)9-8-16-10-12-32(13-11-16)22(34)15(2)29-21(33)18-6-4-5-7-19(18)35-3/h4-7,15-16H,8-13H2,1-3H3,(H,29,33)(H2,28,30,31)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide?
N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide has a molecular weight of 493.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 122632318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).