N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C32H46FN5O4S — CID 58035026

IUPACN-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCc1ccc([C@H]2CCC[C@@H](CCc3ncnc(C(=O)N4CCC(N5CCC(N(C)S(C)(=O)=O)CC5)CC4)c3C)O2)cc1F
InChIInChI=1S/C32H46FN5O4S/c1-22-8-9-24(20-28(22)33)30-7-5-6-27(42-30)10-11-29-23(2)31(35-21-34-29)32(39)38-18-14-26(15-19-38)37-16-12-25(13-17-37)36(3)43(4,40)41/h8-9,20-21,25-27,30H,5-7,10-19H2,1-4H3/t27-,30+/m0/s1
InChIKeyLRMQPXAXTOSFRY-BHBYDHKZSA-N
MW615.82 g/mol
LogP4.44
Rot. Bonds8

About N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 58035026) has the molecular formula C32H46FN5O4S and a molecular weight of 615.82 g/mol. Its IUPAC name is N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID58035026
Molecular FormulaC32H46FN5O4S
Molecular Weight615.82 g/mol
Exact Mass615.33
IUPAC NameN-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCc1ccc([C@H]2CCC[C@@H](CCc3ncnc(C(=O)N4CCC(N5CCC(N(C)S(C)(=O)=O)CC5)CC4)c3C)O2)cc1F
InChIInChI=1S/C32H46FN5O4S/c1-22-8-9-24(20-28(22)33)30-7-5-6-27(42-30)10-11-29-23(2)31(35-21-34-29)32(39)38-18-14-26(15-19-38)37-16-12-25(13-17-37)36(3)43(4,40)41/h8-9,20-21,25-27,30H,5-7,10-19H2,1-4H3/t27-,30+/m0/s1
InChIKeyLRMQPXAXTOSFRY-BHBYDHKZSA-N
XLogP4.44
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.82
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

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
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-[[(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]-[6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035041
[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035057
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035080
N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 58035134
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[3-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035145
N-methyl-N-[1-[1-[5-methyl-6-[2-[(2R,6S)-6-[6-(trifluoromethyl)-3-pyridinyl]oxan-2-yl]ethyl]pyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]methanesulfonamide
CID 58035146
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035154
[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-6-[2-[(2R,6S)-6-[4-(trifluoromethyl)phenyl]oxan-2-yl]ethyl]pyrimidin-4-yl]methanone
CID 58035186

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 58035026) is N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is Cc1ccc([C@H]2CCC[C@@H](CCc3ncnc(C(=O)N4CCC(N5CCC(N(C)S(C)(=O)=O)CC5)CC4)c3C)O2)cc1F.
What is the InChIKey of N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is LRMQPXAXTOSFRY-BHBYDHKZSA-N. The full InChI is InChI=1S/C32H46FN5O4S/c1-22-8-9-24(20-28(22)33)30-7-5-6-27(42-30)10-11-29-23(2)31(35-21-34-29)32(39)38-18-14-26(15-19-38)37-16-12-25(13-17-37)36(3)43(4,40)41/h8-9,20-21,25-27,30H,5-7,10-19H2,1-4H3/t27-,30+/m0/s1.
What are the key properties of N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 615.82 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[6-[2-[(2S,6R)-6-(3-fluoro-4-methylphenyl)oxan-2-yl]ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58035026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).