2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide

C30H33F4N3O4 — CID 142195213

IUPAC2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide
SMILESC#CCC1=C(C(=O)NCCCCOc2cc(F)cc(CC[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)C1C(N)=O
InChIInChI=1S/C30H33F4N3O4/c1-2-6-25-26(28(35)39)27(25)29(40)37-11-3-4-12-41-24-15-19(14-22(31)16-24)9-10-23(38)18-36-17-20-7-5-8-21(13-20)30(32,33)34/h1,5,7-8,13-16,23,26,36,38H,3-4,6,9-12,17-18H2,(H2,35,39)(H,37,40)/t23-,26?/m0/s1
InChIKeyOYHSQEPLVIDAJI-ZZHFZYNASA-N
MW575.60 g/mol
LogP3.64
Rot. Bonds16

About 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide

2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide (PubChem CID 142195213) has the molecular formula C30H33F4N3O4 and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide
PubChem CID142195213
Molecular FormulaC30H33F4N3O4
Molecular Weight575.60 g/mol
Exact Mass575.24
IUPAC Name2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide
SMILESC#CCC1=C(C(=O)NCCCCOc2cc(F)cc(CC[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)C1C(N)=O
InChIInChI=1S/C30H33F4N3O4/c1-2-6-25-26(28(35)39)27(25)29(40)37-11-3-4-12-41-24-15-19(14-22(31)16-24)9-10-23(38)18-36-17-20-7-5-8-21(13-20)30(32,33)34/h1,5,7-8,13-16,23,26,36,38H,3-4,6,9-12,17-18H2,(H2,35,39)(H,37,40)/t23-,26?/m0/s1
InChIKeyOYHSQEPLVIDAJI-ZZHFZYNASA-N
XLogP3.64
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide with MolForge

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Related Compounds

3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
CID 142195215
(2S)-1-amino-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 70832697
5-(3-fluoro-5-methylphenoxy)-N-[2-oxo-3-[3-[[3-(trifluoromethyl)phenyl]methylamino]propylamino]propyl]pentanamide
CID 142195606
(2S)-2-amino-N-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-3-(3-fluorophenyl)propanamide
CID 118661186
N-[4-(4-fluorophenoxy)butyl]-3-(trifluoromethyl)benzamide
CID 55454553
4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
CID 142242139
(2R)-4-(4-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-ol
CID 173239811
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171481
3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43090002
1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 134033677
N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 18176646
1-[3-(4-methoxyphenoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60580823

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide?
The IUPAC name of 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide (CID 142195213) is 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide is C#CCC1=C(C(=O)NCCCCOc2cc(F)cc(CC[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)C1C(N)=O.
What is the InChIKey of 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide?
The InChIKey is OYHSQEPLVIDAJI-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H33F4N3O4/c1-2-6-25-26(28(35)39)27(25)29(40)37-11-3-4-12-41-24-15-19(14-22(31)16-24)9-10-23(38)18-36-17-20-7-5-8-21(13-20)30(32,33)34/h1,5,7-8,13-16,23,26,36,38H,3-4,6,9-12,17-18H2,(H2,35,39)(H,37,40)/t23-,26?/m0/s1.
What are the key properties of 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide?
2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide has a molecular weight of 575.60 g/mol, XLogP of 3.64, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl]-3-prop-2-ynylcycloprop-2-ene-1,2-dicarboxamide is sourced from PubChem (CID 142195213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).