(Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal

C31H38ClF3N6O3 — CID 88906581

IUPAC(Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal
SMILESCCC1CN(c2ncc(N/C=C(\NC3CC3)C(=O)C=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H38ClF3N6O3/c1-2-24-19-40(30-27(32)15-23(16-37-30)36-17-28(29(43)20-42)38-22-5-6-22)13-14-41(24)25-9-11-39(12-10-25)18-21-3-7-26(8-4-21)44-31(33,34)35/h3-4,7-8,15-17,20,22,24-25,36,38H,2,5-6,9-14,18-19H2,1H3/b28-17-
InChIKeyHSADMEOXXOLZRA-QRQIAZFYSA-N
MW635.13 g/mol
LogP4.97
Rot. Bonds12

About (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal

(Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal (PubChem CID 88906581) has the molecular formula C31H38ClF3N6O3 and a molecular weight of 635.13 g/mol. Its IUPAC name is (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal.

Molecular Properties

Compound Name(Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal
PubChem CID88906581
Molecular FormulaC31H38ClF3N6O3
Molecular Weight635.13 g/mol
Exact Mass634.26
IUPAC Name(Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal
SMILESCCC1CN(c2ncc(N/C=C(\NC3CC3)C(=O)C=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C31H38ClF3N6O3/c1-2-24-19-40(30-27(32)15-23(16-37-30)36-17-28(29(43)20-42)38-22-5-6-22)13-14-41(24)25-9-11-39(12-10-25)18-21-3-7-26(8-4-21)44-31(33,34)35/h3-4,7-8,15-17,20,22,24-25,36,38H,2,5-6,9-14,18-19H2,1H3/b28-17-
InChIKeyHSADMEOXXOLZRA-QRQIAZFYSA-N
XLogP4.97
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.13
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal?
The IUPAC name of (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal (CID 88906581) is (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal.
What is the SMILES notation for (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal?
The canonical SMILES for (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal is CCC1CN(c2ncc(N/C=C(\NC3CC3)C(=O)C=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal?
The InChIKey is HSADMEOXXOLZRA-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H38ClF3N6O3/c1-2-24-19-40(30-27(32)15-23(16-37-30)36-17-28(29(43)20-42)38-22-5-6-22)13-14-41(24)25-9-11-39(12-10-25)18-21-3-7-26(8-4-21)44-31(33,34)35/h3-4,7-8,15-17,20,22,24-25,36,38H,2,5-6,9-14,18-19H2,1H3/b28-17-.
What are the key properties of (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal?
(Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal has a molecular weight of 635.13 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[5-chloro-6-[3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]amino]-3-(cyclopropylamino)-2-oxobut-3-enal is sourced from PubChem (CID 88906581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).