1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide

C16H23F3N4O — CID 72899809

IUPAC1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)C2CCCCCN2C)n1
InChIInChI=1S/C16H23F3N4O/c1-11-10-13(16(17,18)19)22-14(21-11)7-8-20-15(24)12-6-4-3-5-9-23(12)2/h10,12H,3-9H2,1-2H3,(H,20,24)
InChIKeyLFTUQNOPWGFVIO-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.34
Rot. Bonds4

About 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide

1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide (PubChem CID 72899809) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide
PubChem CID72899809
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)C2CCCCCN2C)n1
InChIInChI=1S/C16H23F3N4O/c1-11-10-13(16(17,18)19)22-14(21-11)7-8-20-15(24)12-6-4-3-5-9-23(12)2/h10,12H,3-9H2,1-2H3,(H,20,24)
InChIKeyLFTUQNOPWGFVIO-UHFFFAOYSA-N
XLogP2.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56918316
5-((4,6-Dimethylpyrimidin-2-yl)amino)-1-methylpiperidin-2-one
CID 64668602
(4S)-4-amino-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-N-ethyl-L-prolinamide
CID 70757415
2,2-dimethyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propanamide
CID 71796939
2-(2,5-dioxopyrrolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
CID 71796961
1-methyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-azepanecarboxamide
CID 72853317
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide
CID 72873319
3-(1-methyl-3-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide
CID 72905948
3-(1-methyl-2-piperidinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}propanamide
CID 72936838
N-methyl-3-(6-methyl-2-pyrrolidin-2-ylpyrimidin-4-yl)propanamide
CID 73440067
N-methyl-3-(6-methyl-2-piperidin-2-ylpyrimidin-4-yl)propanamide
CID 110256780
N,N-dimethyl-3-(6-methyl-2-piperidin-2-ylpyrimidin-4-yl)propanamide
CID 110256781

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide (CID 72899809) is 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)C2CCCCCN2C)n1.
What is the InChIKey of 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide?
The InChIKey is LFTUQNOPWGFVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c1-11-10-13(16(17,18)19)22-14(21-11)7-8-20-15(24)12-6-4-3-5-9-23(12)2/h10,12H,3-9H2,1-2H3,(H,20,24).
What are the key properties of 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide?
1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide has a molecular weight of 344.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide is sourced from PubChem (CID 72899809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).