(2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide

C27H35F3N4O5 — CID 143878517

IUPAC(2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(OC(F)(F)F)c2)=CC1=O
InChIInChI=1S/C27H35F3N4O5/c1-26(2,37)17-32-12-11-23(31)33-25(36)22(13-18-7-4-3-5-8-18)34-16-21(15-24(34)35)38-19-9-6-10-20(14-19)39-27(28,29)30/h6,9-12,14-15,18,22,32,37H,3-5,7-8,13,16-17H2,1-2H3,(H2,31,33,36)/b12-11-/t22-/m0/s1
InChIKeyRCFPFCIYOVQAAS-GJCOWUBNSA-N
MW552.59 g/mol
LogP4.00
Rot. Bonds11

About (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide

(2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide (PubChem CID 143878517) has the molecular formula C27H35F3N4O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide
PubChem CID143878517
Molecular FormulaC27H35F3N4O5
Molecular Weight552.59 g/mol
Exact Mass552.26
IUPAC Name(2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(OC(F)(F)F)c2)=CC1=O
InChIInChI=1S/C27H35F3N4O5/c1-26(2,37)17-32-12-11-23(31)33-25(36)22(13-18-7-4-3-5-8-18)34-16-21(15-24(34)35)38-19-9-6-10-20(14-19)39-27(28,29)30/h6,9-12,14-15,18,22,32,37H,3-5,7-8,13,16-17H2,1-2H3,(H2,31,33,36)/b12-11-/t22-/m0/s1
InChIKeyRCFPFCIYOVQAAS-GJCOWUBNSA-N
XLogP4.00
TPSA123.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide (CID 143878517) is (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide is [H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(OC(F)(F)F)c2)=CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide?
The InChIKey is RCFPFCIYOVQAAS-GJCOWUBNSA-N. The full InChI is InChI=1S/C27H35F3N4O5/c1-26(2,37)17-32-12-11-23(31)33-25(36)22(13-18-7-4-3-5-8-18)34-16-21(15-24(34)35)38-19-9-6-10-20(14-19)39-27(28,29)30/h6,9-12,14-15,18,22,32,37H,3-5,7-8,13,16-17H2,1-2H3,(H2,31,33,36)/b12-11-/t22-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide?
(2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide has a molecular weight of 552.59 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]-2-[5-oxo-3-[3-(trifluoromethoxy)phenoxy]-2H-pyrrol-1-yl]propanamide is sourced from PubChem (CID 143878517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).