[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone

C29H35F3N4O3 — CID 157226307

IUPAC[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
SMILESCc1c(Cc2cccc(C(F)(F)F)c2)nc(C2CC2)nc1C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1
InChIInChI=1S/C29H35F3N4O3/c1-18-23(16-19-3-2-4-21(15-19)29(30,31)32)33-27(20-5-6-20)34-26(18)28(37)35-10-7-22(8-11-35)36-12-14-39-25-17-38-13-9-24(25)36/h2-4,15,20,22,24-25H,5-14,16-17H2,1H3/t24-,25+/m1/s1
InChIKeyATOPLTRUUNWQDU-RPBOFIJWSA-N
MW544.62 g/mol
LogP4.37
Rot. Bonds5

About [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone

[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone (PubChem CID 157226307) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
PubChem CID157226307
Molecular FormulaC29H35F3N4O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
SMILESCc1c(Cc2cccc(C(F)(F)F)c2)nc(C2CC2)nc1C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1
InChIInChI=1S/C29H35F3N4O3/c1-18-23(16-19-3-2-4-21(15-19)29(30,31)32)33-27(20-5-6-20)34-26(18)28(37)35-10-7-22(8-11-35)36-12-14-39-25-17-38-13-9-24(25)36/h2-4,15,20,22,24-25H,5-14,16-17H2,1H3/t24-,25+/m1/s1
InChIKeyATOPLTRUUNWQDU-RPBOFIJWSA-N
XLogP4.37
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 71718930
[3,5-bis(trifluoromethyl)phenyl]-(4-morpholin-4-yl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42787769
[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 45947361
N-Cyclohexyl-N-methyl-4-(morpholin-4-YL)-6-[3-(trifluoromethyl)benzoyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-amine
CID 46050666
[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 46126675
4-(4-Morpholinyl)-7-[3-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 70722355
[2-cyclopropyl-5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 53497457
[4-[(3-Methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[1-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-4-yl]methanone
CID 54596214
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 54597148
[4-[(3-Methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
CID 54597223
[2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 54674659
[2-cyclopropyl-5-methyl-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 54674660

Frequently Asked Questions

What is the IUPAC name of [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone (CID 157226307) is [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone is Cc1c(Cc2cccc(C(F)(F)F)c2)nc(C2CC2)nc1C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1.
What is the InChIKey of [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone?
The InChIKey is ATOPLTRUUNWQDU-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-18-23(16-19-3-2-4-21(15-19)29(30,31)32)33-27(20-5-6-20)34-26(18)28(37)35-10-7-22(8-11-35)36-12-14-39-25-17-38-13-9-24(25)36/h2-4,15,20,22,24-25H,5-14,16-17H2,1H3/t24-,25+/m1/s1.
What are the key properties of [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone?
[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone has a molecular weight of 544.62 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 157226307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).