(2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide

C16H22F3N3O3S — CID 136886593

IUPAC(2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide
SMILESC[C@H](C(=O)N(C)C1CCCCC1)[S@](=O)Cc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C16H22F3N3O3S/c1-10(15(24)22(2)11-6-4-3-5-7-11)26(25)9-13-20-12(16(17,18)19)8-14(23)21-13/h8,10-11H,3-7,9H2,1-2H3,(H,20,21,23)/t10-,26-/m1/s1
InChIKeyCBFQDWNDMKVRSA-AFNXNYLOSA-N
MW393.43 g/mol
LogP2.22
Rot. Bonds5

About (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide

(2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide (PubChem CID 136886593) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide
PubChem CID136886593
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name(2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide
SMILESC[C@H](C(=O)N(C)C1CCCCC1)[S@](=O)Cc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C16H22F3N3O3S/c1-10(15(24)22(2)11-6-4-3-5-7-11)26(25)9-13-20-12(16(17,18)19)8-14(23)21-13/h8,10-11H,3-7,9H2,1-2H3,(H,20,21,23)/t10-,26-/m1/s1
InChIKeyCBFQDWNDMKVRSA-AFNXNYLOSA-N
XLogP2.22
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide (CID 136886593) is (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide is C[C@H](C(=O)N(C)C1CCCCC1)[S@](=O)Cc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide?
The InChIKey is CBFQDWNDMKVRSA-AFNXNYLOSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-10(15(24)22(2)11-6-4-3-5-7-11)26(25)9-13-20-12(16(17,18)19)8-14(23)21-13/h8,10-11H,3-7,9H2,1-2H3,(H,20,21,23)/t10-,26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide?
(2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide has a molecular weight of 393.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide is sourced from PubChem (CID 136886593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).