trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol

C16H23F3N4O — CID 100652393

IUPACtrans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
SMILESO[C@@]1(CNc2cc(N3CCCC3)ncn2)CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O/c17-16(18,19)12-4-3-5-15(24,9-12)10-20-13-8-14(22-11-21-13)23-6-1-2-7-23/h8,11-12,24H,1-7,9-10H2,(H,20,21,22)/t12-,15+/m1/s1
InChIKeyXDUHDBZRTFMWRB-DOMZBBRYSA-N
MW344.38 g/mol
LogP2.97
Rot. Bonds4

About trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol

trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 100652393) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
PubChem CID100652393
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Nametrans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
SMILESO[C@@]1(CNc2cc(N3CCCC3)ncn2)CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C16H23F3N4O/c17-16(18,19)12-4-3-5-15(24,9-12)10-20-13-8-14(22-11-21-13)23-6-1-2-7-23/h8,11-12,24H,1-7,9-10H2,(H,20,21,22)/t12-,15+/m1/s1
InChIKeyXDUHDBZRTFMWRB-DOMZBBRYSA-N
XLogP2.97
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol with MolForge

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Related Compounds

1-[[(4-Pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]cycloheptan-1-ol
CID 99774265
1-[6-(Cyclopropylmethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 75496473
1-[[[5-Fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]-3-methylcyclohexan-1-ol
CID 80827316
1-[[[2-(Ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]-3-methylcyclohexan-1-ol
CID 80842915
1-[[[5-Fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]-3-methylcyclohexan-1-ol
CID 80843315
1-[[(2-Amino-5-fluoropyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol
CID 80843414
(3R)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97790796
(3S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97790797
trans-(1R,3S)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652353
cis-(1S,3S)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652367
cis-(1R,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652380
3-[[(6-Fluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106137329

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol (CID 100652393) is trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol is O[C@@]1(CNc2cc(N3CCCC3)ncn2)CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is XDUHDBZRTFMWRB-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c17-16(18,19)12-4-3-5-15(24,9-12)10-20-13-8-14(22-11-21-13)23-6-1-2-7-23/h8,11-12,24H,1-7,9-10H2,(H,20,21,22)/t12-,15+/m1/s1.
What are the key properties of trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 344.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 100652393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).