[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone

C26H32F3N5O4 — CID 54597071

IUPAC[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(N3COc4ccc(C(F)(F)F)cc4C3)c2C)CC1
InChIInChI=1S/C26H32F3N5O4/c1-16-23(25(35)33-8-5-19(6-9-33)32-20-7-10-37-13-22(20)36-2)30-14-31-24(16)34-12-17-11-18(26(27,28)29)3-4-21(17)38-15-34/h3-4,11,14,19-20,22,32H,5-10,12-13,15H2,1-2H3/t20-,22+/m0/s1
InChIKeyQEDPXJKLRQCPIK-RBBKRZOGSA-N
MW535.57 g/mol
LogP3.16
Rot. Bonds5

About [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone (PubChem CID 54597071) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone
PubChem CID54597071
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(N3COc4ccc(C(F)(F)F)cc4C3)c2C)CC1
InChIInChI=1S/C26H32F3N5O4/c1-16-23(25(35)33-8-5-19(6-9-33)32-20-7-10-37-13-22(20)36-2)30-14-31-24(16)34-12-17-11-18(26(27,28)29)3-4-21(17)38-15-34/h3-4,11,14,19-20,22,32H,5-10,12-13,15H2,1-2H3/t20-,22+/m0/s1
InChIKeyQEDPXJKLRQCPIK-RBBKRZOGSA-N
XLogP3.16
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone (CID 54597071) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(N3COc4ccc(C(F)(F)F)cc4C3)c2C)CC1.
What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone?
The InChIKey is QEDPXJKLRQCPIK-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-16-23(25(35)33-8-5-19(6-9-33)32-20-7-10-37-13-22(20)36-2)30-14-31-24(16)34-12-17-11-18(26(27,28)29)3-4-21(17)38-15-34/h3-4,11,14,19-20,22,32H,5-10,12-13,15H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone?
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone has a molecular weight of 535.57 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 54597071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).