4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal

C30H48F2N4O — CID 177355721

IUPAC4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(CCC=O)Nc1ccc(C2CCN(C3CN(CC(CCC)CCC)CC3F)CC2)c(F)c1
InChIInChI=1S/C30H48F2N4O/c1-5-8-23(9-6-2)19-35-20-28(32)30(21-35)36-15-13-24(14-16-36)26-12-11-25(18-27(26)31)34-29(10-7-17-37)22(3)33-4/h11-12,17-18,23-24,28-30,33-34H,3,5-10,13-16,19-21H2,1-2,4H3
InChIKeyWFRAZHJTQIMADW-UHFFFAOYSA-N
MW518.74 g/mol
LogP5.74
Rot. Bonds15

About 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal

4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal (PubChem CID 177355721) has the molecular formula C30H48F2N4O and a molecular weight of 518.74 g/mol. Its IUPAC name is 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal
PubChem CID177355721
Molecular FormulaC30H48F2N4O
Molecular Weight518.74 g/mol
Exact Mass518.38
IUPAC Name4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(CCC=O)Nc1ccc(C2CCN(C3CN(CC(CCC)CCC)CC3F)CC2)c(F)c1
InChIInChI=1S/C30H48F2N4O/c1-5-8-23(9-6-2)19-35-20-28(32)30(21-35)36-15-13-24(14-16-36)26-12-11-25(18-27(26)31)34-29(10-7-17-37)22(3)33-4/h11-12,17-18,23-24,28-30,33-34H,3,5-10,13-16,19-21H2,1-2,4H3
InChIKeyWFRAZHJTQIMADW-UHFFFAOYSA-N
XLogP5.74
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3-difluoro-4-[2-fluoro-4-[[1-(methylamino)-1,5-dioxopentan-2-yl]amino]phenyl]piperidin-1-yl]acetic acid
CID 166168444
2-[3-cyano-4-[4-(2-propylpentyl)piperazin-1-yl]anilino]-N-methyl-5-oxopentanamide
CID 177355641
3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine
CID 177356003
2-[4-[butyl(ethyl)amino]-3-fluoroanilino]-N-methyl-5-oxopentanamide
CID 162725977
N-methyl-2-[3-methyl-5-[1-(5-methyl-2-propylhexyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-5-oxopentanamide
CID 176968655
ethane;2-[[5-fluoro-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-pyridinyl]amino]-N-methyl-5-oxopentanamide
CID 177356048
2-[3,5-difluoro-4-[6-[[1-(2-formamidoacetyl)piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]anilino]-N-methyl-5-oxopentanamide
CID 177160541
2-[4-[4-[3-[6-[2-cyano-6-fluoro-3-(propan-2-ylsulfanylamino)phenoxy]-4-oxoquinazolin-3-yl]-1-oxa-8-azaspiro[4.5]decan-8-yl]cyclohexyl]-3-fluoroanilino]-N-methyl-5-oxopentanamide
CID 177011400
N-methyl-5-oxo-2-[4-propan-2-yl-3-(trifluoromethyl)anilino]pentanamide
CID 170749859
3-[3-fluoro-4-(1-propylpiperidin-4-yl)anilino]piperidine-2,6-dione
CID 168856935
tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
CID 170073420
N-chloro-4-cyclopropyl-3-fluoroaniline
CID 90167485

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal (CID 177355721) is 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal is C=C(NC)C(CCC=O)Nc1ccc(C2CCN(C3CN(CC(CCC)CCC)CC3F)CC2)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal?
The InChIKey is WFRAZHJTQIMADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48F2N4O/c1-5-8-23(9-6-2)19-35-20-28(32)30(21-35)36-15-13-24(14-16-36)26-12-11-25(18-27(26)31)34-29(10-7-17-37)22(3)33-4/h11-12,17-18,23-24,28-30,33-34H,3,5-10,13-16,19-21H2,1-2,4H3.
What are the key properties of 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal?
4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal has a molecular weight of 518.74 g/mol, XLogP of 5.74, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[1-[4-fluoro-1-(2-propylpentyl)pyrrolidin-3-yl]piperidin-4-yl]anilino]-5-(methylamino)hex-5-enal is sourced from PubChem (CID 177355721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).