(2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol

C18H22F3N5O — CID 124885796

IUPAC(2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
SMILESOC[C@H](CN1CCCCC1)Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)15-10-16(25-17(24-15)13-4-6-22-7-5-13)23-14(12-27)11-26-8-2-1-3-9-26/h4-7,10,14,27H,1-3,8-9,11-12H2,(H,23,24,25)/t14-/m0/s1
InChIKeyBANFCPIGPUVFNA-AWEZNQCLSA-N
MW381.40 g/mol
LogP2.82
Rot. Bonds6

About (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol

(2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 124885796) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID124885796
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name(2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
SMILESOC[C@H](CN1CCCCC1)Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)15-10-16(25-17(24-15)13-4-6-22-7-5-13)23-14(12-27)11-26-8-2-1-3-9-26/h4-7,10,14,27H,1-3,8-9,11-12H2,(H,23,24,25)/t14-/m0/s1
InChIKeyBANFCPIGPUVFNA-AWEZNQCLSA-N
XLogP2.82
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol (CID 124885796) is (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol is OC[C@H](CN1CCCCC1)Nc1cc(C(F)(F)F)nc(-c2ccncc2)n1.
What is the InChIKey of (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is BANFCPIGPUVFNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F3N5O/c19-18(20,21)15-10-16(25-17(24-15)13-4-6-22-7-5-13)23-14(12-27)11-26-8-2-1-3-9-26/h4-7,10,14,27H,1-3,8-9,11-12H2,(H,23,24,25)/t14-/m0/s1.
What are the key properties of (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
(2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 381.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-piperidin-1-yl-2-[[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 124885796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).