(2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine

C27H32ClF3N6O — CID 11856344

IUPAC(2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
SMILESCC[C@H]1CN(c2ncc(-n3cccn3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32ClF3N6O/c1-2-21-19-35(26-25(28)16-23(17-32-26)37-11-3-10-33-37)14-15-36(21)22-8-12-34(13-9-22)18-20-4-6-24(7-5-20)38-27(29,30)31/h3-7,10-11,16-17,21-22H,2,8-9,12-15,18-19H2,1H3/t21-/m0/s1
InChIKeyJOHOVKOTAXCSAQ-NRFANRHFSA-N
MW549.04 g/mol
LogP5.38
Rot. Bonds7

About (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine

(2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine (PubChem CID 11856344) has the molecular formula C27H32ClF3N6O and a molecular weight of 549.04 g/mol. Its IUPAC name is (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Name(2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
PubChem CID11856344
Molecular FormulaC27H32ClF3N6O
Molecular Weight549.04 g/mol
Exact Mass548.23
IUPAC Name(2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
SMILESCC[C@H]1CN(c2ncc(-n3cccn3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H32ClF3N6O/c1-2-21-19-35(26-25(28)16-23(17-32-26)37-11-3-10-33-37)14-15-36(21)22-8-12-34(13-9-22)18-20-4-6-24(7-5-20)38-27(29,30)31/h3-7,10-11,16-17,21-22H,2,8-9,12-15,18-19H2,1H3/t21-/m0/s1
InChIKeyJOHOVKOTAXCSAQ-NRFANRHFSA-N
XLogP5.38
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.04
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The IUPAC name of (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine (CID 11856344) is (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine.
What is the SMILES notation for (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The canonical SMILES for (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine is CC[C@H]1CN(c2ncc(-n3cccn3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
The InChIKey is JOHOVKOTAXCSAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32ClF3N6O/c1-2-21-19-35(26-25(28)16-23(17-32-26)37-11-3-10-33-37)14-15-36(21)22-8-12-34(13-9-22)18-20-4-6-24(7-5-20)38-27(29,30)31/h3-7,10-11,16-17,21-22H,2,8-9,12-15,18-19H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine?
(2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine has a molecular weight of 549.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-chloro-5-pyrazol-1-yl-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 11856344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).