(2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol

C14H22F3N3O — CID 99627349

IUPAC(2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
SMILESCn1cc([C@](C)(O)CN[C@@H]2CCC[C@H](C(F)(F)F)C2)cn1
InChIInChI=1S/C14H22F3N3O/c1-13(21,11-7-19-20(2)8-11)9-18-12-5-3-4-10(6-12)14(15,16)17/h7-8,10,12,18,21H,3-6,9H2,1-2H3/t10-,12+,13+/m0/s1
InChIKeyWDRLIRPRTUFYGV-CYZMBNFOSA-N
MW305.34 g/mol
LogP2.34
Rot. Bonds4

About (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol

(2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol (PubChem CID 99627349) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
PubChem CID99627349
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name(2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol
SMILESCn1cc([C@](C)(O)CN[C@@H]2CCC[C@H](C(F)(F)F)C2)cn1
InChIInChI=1S/C14H22F3N3O/c1-13(21,11-7-19-20(2)8-11)9-18-12-5-3-4-10(6-12)14(15,16)17/h7-8,10,12,18,21H,3-6,9H2,1-2H3/t10-,12+,13+/m0/s1
InChIKeyWDRLIRPRTUFYGV-CYZMBNFOSA-N
XLogP2.34
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol?
The IUPAC name of (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol (CID 99627349) is (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol?
The canonical SMILES for (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol is Cn1cc([C@](C)(O)CN[C@@H]2CCC[C@H](C(F)(F)F)C2)cn1.
What is the InChIKey of (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol?
The InChIKey is WDRLIRPRTUFYGV-CYZMBNFOSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-13(21,11-7-19-20(2)8-11)9-18-12-5-3-4-10(6-12)14(15,16)17/h7-8,10,12,18,21H,3-6,9H2,1-2H3/t10-,12+,13+/m0/s1.
What are the key properties of (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol?
(2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol has a molecular weight of 305.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylpyrazol-4-yl)-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 99627349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).