[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone

C31H38F6N4O4 — CID 58035142

IUPAC[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cc(CC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C31H38F6N4O4/c1-43-27-18-44-16-13-24(27)38-21-11-14-41(15-12-21)28(42)25-17-22(39-29(40-25)31(35,36)37)9-10-23-3-2-4-26(45-23)19-5-7-20(8-6-19)30(32,33)34/h5-8,17,21,23-24,26-27,38H,2-4,9-16,18H2,1H3/t23-,24-,26+,27+/m1/s1
InChIKeyBIGBTYQXOPNPSG-KAHCWPQKSA-N
MW644.66 g/mol
LogP5.76
Rot. Bonds8

About [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone

[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (PubChem CID 58035142) has the molecular formula C31H38F6N4O4 and a molecular weight of 644.66 g/mol. Its IUPAC name is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
PubChem CID58035142
Molecular FormulaC31H38F6N4O4
Molecular Weight644.66 g/mol
Exact Mass644.28
IUPAC Name[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
SMILESCO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cc(CC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C31H38F6N4O4/c1-43-27-18-44-16-13-24(27)38-21-11-14-41(15-12-21)28(42)25-17-22(39-29(40-25)31(35,36)37)9-10-23-3-2-4-26(45-23)19-5-7-20(8-6-19)30(32,33)34/h5-8,17,21,23-24,26-27,38H,2-4,9-16,18H2,1H3/t23-,24-,26+,27+/m1/s1
InChIKeyBIGBTYQXOPNPSG-KAHCWPQKSA-N
XLogP5.76
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

CID 71718331
CID 71718331
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CID 71719547
[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
Benzyl 4-[4-(cyclopropylmethylcarbamoyl)-6-morpholin-4-ylpyrimidin-2-yl]-2-phenylpiperazine-1-carboxylate
CID 152043232
N-(cyclopropylmethyl)-6-morpholin-4-yl-2-(2-phenylmorpholin-4-yl)pyrimidine-4-carboxamide
CID 153321103
6-(difluoromethyl)-N-[(2R,3S)-2-phenyloxolan-3-yl]pyrimidine-4-carboxamide
CID 164640313
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53240407
N-methyl-N-[1-[1-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 53246681
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53246804
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53246929
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53246930
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 53247050

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (CID 58035142) is [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is CO[C@H]1COCC[C@H]1NC1CCN(C(=O)c2cc(CC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The InChIKey is BIGBTYQXOPNPSG-KAHCWPQKSA-N. The full InChI is InChI=1S/C31H38F6N4O4/c1-43-27-18-44-16-13-24(27)38-21-11-14-41(15-12-21)28(42)25-17-22(39-29(40-25)31(35,36)37)9-10-23-3-2-4-26(45-23)19-5-7-20(8-6-19)30(32,33)34/h5-8,17,21,23-24,26-27,38H,2-4,9-16,18H2,1H3/t23-,24-,26+,27+/m1/s1.
What are the key properties of [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone has a molecular weight of 644.66 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 58035142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).