N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H24F3N3O3 — CID 126492033

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(C(F)(F)F)nc2)c2ccccc2O1
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)20-10-9-14(11-26-20)12-28-13-19(31-18-8-4-2-6-16(18)28)21(30)27-15-5-1-3-7-17(15)29/h2,4,6,8-11,15,17,19,29H,1,3,5,7,12-13H2,(H,27,30)/t15-,17-,19?/m0/s1
InChIKeyTVQYZXUSSRWKEA-GHFFVFNYSA-N
MW435.45 g/mol
LogP3.29
Rot. Bonds4

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126492033) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126492033
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(C(F)(F)F)nc2)c2ccccc2O1
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)20-10-9-14(11-26-20)12-28-13-19(31-18-8-4-2-6-16(18)28)21(30)27-15-5-1-3-7-17(15)29/h2,4,6,8-11,15,17,19,29H,1,3,5,7,12-13H2,(H,27,30)/t15-,17-,19?/m0/s1
InChIKeyTVQYZXUSSRWKEA-GHFFVFNYSA-N
XLogP3.29
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(quinolin-8-yloxy)acetamide
CID 90241758
N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(quinolin-8-yloxy)acetamide
CID 75593311
(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-2-(quinolin-8-yloxy)acetamide
CID 90240984
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118123942
2-[[10-Hydroxy-12-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246837
N-Benzyl-2-(3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-pyridin-2-ylmethyl-acetamide
CID 649186
N-(2-Fluoro-benzyl)-2-(3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-pyridin-3-ylmethyl-acetamide
CID 650865
N-Benzyl-2-(2-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-pyridin-2-ylmethyl-acetamide
CID 652735
N-(3-Fluoro-benzyl)-2-(3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-pyridin-3-ylmethyl-acetamide
CID 655205
2-Methyl-4-pyridin-3-ylmethyl-4H-benzo[1,4]oxazin-3-one
CID 655824
2-(6-Methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-pyridin-3-ylmethyl-acetamide
CID 866249
N-Cyclopropyl-2-(2-isopropyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-pyridin-2-ylmethyl-acetamide
CID 3225002

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126492033) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(C(F)(F)F)nc2)c2ccccc2O1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is TVQYZXUSSRWKEA-GHFFVFNYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c23-22(24,25)20-10-9-14(11-26-20)12-28-13-19(31-18-8-4-2-6-16(18)28)21(30)27-15-5-1-3-7-17(15)29/h2,4,6,8-11,15,17,19,29H,1,3,5,7,12-13H2,(H,27,30)/t15-,17-,19?/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126492033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).