[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C17H21F3N4O3S — CID 58168927

IUPAC[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@H]3CC[C@@H]2C3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H21F3N4O3S/c18-17(19,20)14-12(15(25)24-3-5-28(26,27)6-4-24)9-21-16(23-14)22-13-8-10-1-2-11(13)7-10/h9-11,13H,1-8H2,(H,21,22,23)/t10-,11+,13+/m0/s1
InChIKeyAGPNTKZIIGEEGO-DMDPSCGWSA-N
MW418.44 g/mol
LogP1.97
Rot. Bonds3

About [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 58168927) has the molecular formula C17H21F3N4O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID58168927
Molecular FormulaC17H21F3N4O3S
Molecular Weight418.44 g/mol
Exact Mass418.13
IUPAC Name[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@H]3CC[C@@H]2C3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H21F3N4O3S/c18-17(19,20)14-12(15(25)24-3-5-28(26,27)6-4-24)9-21-16(23-14)22-13-8-10-1-2-11(13)7-10/h9-11,13H,1-8H2,(H,21,22,23)/t10-,11+,13+/m0/s1
InChIKeyAGPNTKZIIGEEGO-DMDPSCGWSA-N
XLogP1.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 58168927) is [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cnc(N[C@@H]2C[C@H]3CC[C@@H]2C3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1.
What is the InChIKey of [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is AGPNTKZIIGEEGO-DMDPSCGWSA-N. The full InChI is InChI=1S/C17H21F3N4O3S/c18-17(19,20)14-12(15(25)24-3-5-28(26,27)6-4-24)9-21-16(23-14)22-13-8-10-1-2-11(13)7-10/h9-11,13H,1-8H2,(H,21,22,23)/t10-,11+,13+/m0/s1.
What are the key properties of [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 418.44 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 58168927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).