N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide

C31H43ClFN3O — CID 143914764

IUPACN-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide
SMILESC=C(NCC(CC1CCCCC1)NC)c1ccc(F)c(C(CCCNC(=O)CC)c2cccc(Cl)c2)c1
InChIInChI=1S/C31H43ClFN3O/c1-4-31(37)35-17-9-14-28(25-12-8-13-26(32)19-25)29-20-24(15-16-30(29)33)22(2)36-21-27(34-3)18-23-10-6-5-7-11-23/h8,12-13,15-16,19-20,23,27-28,34,36H,2,4-7,9-11,14,17-18,21H2,1,3H3,(H,35,37)
InChIKeyUUJIPGOGBGYICO-UHFFFAOYSA-N
MW528.16 g/mol
LogP7.04
Rot. Bonds14

About N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide

N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide (PubChem CID 143914764) has the molecular formula C31H43ClFN3O and a molecular weight of 528.16 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide
PubChem CID143914764
Molecular FormulaC31H43ClFN3O
Molecular Weight528.16 g/mol
Exact Mass527.31
IUPAC NameN-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide
SMILESC=C(NCC(CC1CCCCC1)NC)c1ccc(F)c(C(CCCNC(=O)CC)c2cccc(Cl)c2)c1
InChIInChI=1S/C31H43ClFN3O/c1-4-31(37)35-17-9-14-28(25-12-8-13-26(32)19-25)29-20-24(15-16-30(29)33)22(2)36-21-27(34-3)18-23-10-6-5-7-11-23/h8,12-13,15-16,19-20,23,27-28,34,36H,2,4-7,9-11,14,17-18,21H2,1,3H3,(H,35,37)
InChIKeyUUJIPGOGBGYICO-UHFFFAOYSA-N
XLogP7.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.16
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid
CID 67251310
methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate
CID 59378372
2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid
CID 67079286
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
3-[(3-chlorophenyl)-[2-oxo-2-(propylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68716016
(3R)-3-[(R)-(3-chlorophenyl)-[3-oxo-3-(propylamino)propoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201547
methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 59378394
(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 59201678
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189405
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-5-methoxy-1-phenylpentyl]benzamide
CID 67190814
N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide
CID 112511723

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide?
The IUPAC name of N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide (CID 143914764) is N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide?
The canonical SMILES for N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide is C=C(NCC(CC1CCCCC1)NC)c1ccc(F)c(C(CCCNC(=O)CC)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide?
The InChIKey is UUJIPGOGBGYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClFN3O/c1-4-31(37)35-17-9-14-28(25-12-8-13-26(32)19-25)29-20-24(15-16-30(29)33)22(2)36-21-27(34-3)18-23-10-6-5-7-11-23/h8,12-13,15-16,19-20,23,27-28,34,36H,2,4-7,9-11,14,17-18,21H2,1,3H3,(H,35,37).
What are the key properties of N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide?
N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide has a molecular weight of 528.16 g/mol, XLogP of 7.04, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-4-[5-[1-[[3-cyclohexyl-2-(methylamino)propyl]amino]ethenyl]-2-fluorophenyl]butyl]propanamide is sourced from PubChem (CID 143914764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).