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

C16H23F3N4O — CID 97137621

IUPAC(2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CCCCCN2C)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)/t12-/m0/s1
InChIKeyLFTUQNOPWGFVIO-LBPRGKRZSA-N
MW344.38 g/mol
LogP2.34
Rot. Bonds4

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

(2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide (PubChem CID 97137621) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide
PubChem CID97137621
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name(2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CCCCCN2C)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)/t12-/m0/s1
InChIKeyLFTUQNOPWGFVIO-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide (CID 97137621) is (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CCCCCN2C)n1.
What is the InChIKey of (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide?
The InChIKey is LFTUQNOPWGFVIO-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide?
(2S)-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 (2S)-1-methyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]azepane-2-carboxamide is sourced from PubChem (CID 97137621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).