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

C31H43F3N6O4S — CID 58035146

IUPACN-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
SMILESCc1c(CC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)nc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H43F3N6O4S/c1-21-26(9-8-25-5-4-6-27(44-25)22-7-10-28(35-19-22)31(32,33)34)36-20-37-29(21)30(41)40-17-13-24(14-18-40)39-15-11-23(12-16-39)38(2)45(3,42)43/h7,10,19-20,23-25,27H,4-6,8-9,11-18H2,1-3H3/t25-,27+/m1/s1
InChIKeyIVJKNIQBYBGNJG-VPUSJEBWSA-N
MW652.78 g/mol
LogP4.40
Rot. Bonds8

About 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

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 (PubChem CID 58035146) has the molecular formula C31H43F3N6O4S and a molecular weight of 652.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID58035146
Molecular FormulaC31H43F3N6O4S
Molecular Weight652.78 g/mol
Exact Mass652.30
IUPAC NameN-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
SMILESCc1c(CC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)nc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C31H43F3N6O4S/c1-21-26(9-8-25-5-4-6-27(44-25)22-7-10-28(35-19-22)31(32,33)34)36-20-37-29(21)30(41)40-17-13-24(14-18-40)39-15-11-23(12-16-39)38(2)45(3,42)43/h7,10,19-20,23-25,27H,4-6,8-9,11-18H2,1-3H3/t25-,27+/m1/s1
InChIKeyIVJKNIQBYBGNJG-VPUSJEBWSA-N
XLogP4.40
TPSA108.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.78
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)nc3)O2)ncnc1C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is IVJKNIQBYBGNJG-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H43F3N6O4S/c1-21-26(9-8-25-5-4-6-27(44-25)22-7-10-28(35-19-22)31(32,33)34)36-20-37-29(21)30(41)40-17-13-24(14-18-40)39-15-11-23(12-16-39)38(2)45(3,42)43/h7,10,19-20,23-25,27H,4-6,8-9,11-18H2,1-3H3/t25-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 652.78 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58035146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).