(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

C16H24F3N5O — CID 56862632

IUPAC(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(c3nccc(CCC(F)(F)F)n3)C[C@@H]2O)CC1
InChIInChI=1S/C16H24F3N5O/c1-22-6-8-23(9-7-22)13-10-24(11-14(13)25)15-20-5-3-12(21-15)2-4-16(17,18)19/h3,5,13-14,25H,2,4,6-11H2,1H3/t13-,14-/m0/s1
InChIKeyXNIHNGNBPKNHIK-KBPBESRZSA-N
MW359.40 g/mol
LogP0.77
Rot. Bonds4

About (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol

(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 56862632) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID56862632
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(c3nccc(CCC(F)(F)F)n3)C[C@@H]2O)CC1
InChIInChI=1S/C16H24F3N5O/c1-22-6-8-23(9-7-22)13-10-24(11-14(13)25)15-20-5-3-12(21-15)2-4-16(17,18)19/h3,5,13-14,25H,2,4,6-11H2,1H3/t13-,14-/m0/s1
InChIKeyXNIHNGNBPKNHIK-KBPBESRZSA-N
XLogP0.77
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-{4-[4-(4,6-Diethyl-pyrimidin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-ethanol
CID 11035272
N-Ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]pyrrolidin-3-YL}acetamide
CID 56865162
3-(Piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 70767573
2-[4-[2-(Dimethylamino)pyrimidin-4-yl]piperidin-1-yl]cyclohexan-1-ol
CID 110090207
(3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-ol
CID 50948975
1-(2-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}ethyl)piperidin-4-OL
CID 56861481
2-[3-(2-Methylpiperidin-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56861551
N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56862385
2-[4-(2-Ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56863286
(1-methyl-1H-imidazol-2-yl){1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}methanol
CID 56864248
2-{1-Methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]piperazin-2-YL}ethanol
CID 56865786
1-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}propan-2-OL
CID 56866102

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 56862632) is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol is CN1CCN([C@H]2CN(c3nccc(CCC(F)(F)F)n3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is XNIHNGNBPKNHIK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-22-6-8-23(9-7-22)13-10-24(11-14(13)25)15-20-5-3-12(21-15)2-4-16(17,18)19/h3,5,13-14,25H,2,4,6-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol?
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 359.40 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 56862632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).