(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C19H20F3N3O2 — CID 97273214

IUPAC(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)n1
InChIInChI=1S/C19H20F3N3O2/c1-12-10-16(19(20,21)22)25-17(24-12)6-8-23-18(26)14-7-9-27-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyWVPKHSBJHMLLKU-CQSZACIVSA-N
MW379.38 g/mol
LogP3.10
Rot. Bonds4

About (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 97273214) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID97273214
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)n1
InChIInChI=1S/C19H20F3N3O2/c1-12-10-16(19(20,21)22)25-17(24-12)6-8-23-18(26)14-7-9-27-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,23,26)/t14-/m1/s1
InChIKeyWVPKHSBJHMLLKU-CQSZACIVSA-N
XLogP3.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-6-(trifluoromethyl)pyrimidine-2-carboxamide
CID 167826258
(1S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
CID 95986255
N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72874069
(4S)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 136696860
N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]oxolane-2-carboxamide
CID 91772807
(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide
CID 97151501
(4aR,6S,8aR)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163333468
(4S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97275205
3-ethyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 91787691
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72859704

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 97273214) is (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)[C@@H]2CCOc3ccccc3C2)n1.
What is the InChIKey of (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is WVPKHSBJHMLLKU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-12-10-16(19(20,21)22)25-17(24-12)6-8-23-18(26)14-7-9-27-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,23,26)/t14-/m1/s1.
What are the key properties of (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
(4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 379.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 97273214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).