N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C19H25F3N6O2S — CID 90404784

IUPACN-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](C3CCCCC3)C2)c1
InChIInChI=1S/C19H25F3N6O2S/c1-27-10-18(25-12-27)31(29,30)28-8-14(13-5-3-2-4-6-13)15(9-28)26-17-7-16(19(20,21)22)23-11-24-17/h7,10-15H,2-6,8-9H2,1H3,(H,23,24,26)/t14-,15+/m1/s1
InChIKeyOUCBSLMRBJCRCR-CABCVRRESA-N
MW458.51 g/mol
LogP2.91
Rot. Bonds5

About N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90404784) has the molecular formula C19H25F3N6O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90404784
Molecular FormulaC19H25F3N6O2S
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC NameN-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](C3CCCCC3)C2)c1
InChIInChI=1S/C19H25F3N6O2S/c1-27-10-18(25-12-27)31(29,30)28-8-14(13-5-3-2-4-6-13)15(9-28)26-17-7-16(19(20,21)22)23-11-24-17/h7,10-15H,2-6,8-9H2,1H3,(H,23,24,26)/t14-,15+/m1/s1
InChIKeyOUCBSLMRBJCRCR-CABCVRRESA-N
XLogP2.91
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 90404784) is N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](C3CCCCC3)C2)c1.
What is the InChIKey of N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is OUCBSLMRBJCRCR-CABCVRRESA-N. The full InChI is InChI=1S/C19H25F3N6O2S/c1-27-10-18(25-12-27)31(29,30)28-8-14(13-5-3-2-4-6-13)15(9-28)26-17-7-16(19(20,21)22)23-11-24-17/h7,10-15H,2-6,8-9H2,1H3,(H,23,24,26)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 458.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclohexyl-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90404784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).