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

C30H39F3N4O4 — CID 58035041

IUPAC[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[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)ncn2)CC1
InChIInChI=1S/C30H39F3N4O4/c1-39-28-18-40-16-13-25(28)36-22-11-14-37(15-12-22)29(38)26-17-23(34-19-35-26)9-10-24-3-2-4-27(41-24)20-5-7-21(8-6-20)30(31,32)33/h5-8,17,19,22,24-25,27-28,36H,2-4,9-16,18H2,1H3/t24-,25+,27+,28-/m1/s1
InChIKeyGMEDCCQQNNIRTH-JWNHKAHSSA-N
MW576.66 g/mol
LogP4.74
Rot. Bonds8

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

[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (PubChem CID 58035041) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
PubChem CID58035041
Molecular FormulaC30H39F3N4O4
Molecular Weight576.66 g/mol
Exact Mass576.29
IUPAC Name[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[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)ncn2)CC1
InChIInChI=1S/C30H39F3N4O4/c1-39-28-18-40-16-13-25(28)36-22-11-14-37(15-12-22)29(38)26-17-23(34-19-35-26)9-10-24-3-2-4-27(41-24)20-5-7-21(8-6-20)30(31,32)33/h5-8,17,19,22,24-25,27-28,36H,2-4,9-16,18H2,1H3/t24-,25+,27+,28-/m1/s1
InChIKeyGMEDCCQQNNIRTH-JWNHKAHSSA-N
XLogP4.74
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[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
Methyl 4-({1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}carbamoyl)benzoate
CID 91631384
6-(difluoromethyl)-N-[[(2R,5R)-5-phenyloxolan-2-yl]methyl]pyrimidine-4-carboxamide
CID 138023525
N-[(3R,4S)-3-phenylmethoxyoxan-4-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 164636601
6-(difluoromethyl)-N-[(2R,3S)-2-phenyloxolan-3-yl]pyrimidine-4-carboxamide
CID 164640313
N-methyl-N-[1-[1-[5-methyl-6-[[5-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methylamino]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 46833746
[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-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone (CID 58035041) is [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[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)ncn2)CC1.
What is the InChIKey of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
The InChIKey is GMEDCCQQNNIRTH-JWNHKAHSSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-39-28-18-40-16-13-25(28)36-22-11-14-37(15-12-22)29(38)26-17-23(34-19-35-26)9-10-24-3-2-4-27(41-24)20-5-7-21(8-6-20)30(31,32)33/h5-8,17,19,22,24-25,27-28,36H,2-4,9-16,18H2,1H3/t24-,25+,27+,28-/m1/s1.
What are the key properties of [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone?
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone has a molecular weight of 576.66 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 58035041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).