N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide

C35H45FN4O3 — CID 91034720

IUPACN-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide
SMILESCOc1cc(CCC(=O)NC2CCCC2)ccc1Oc1cc(C)c(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)c(C)c1
InChIInChI=1S/C35H45FN4O3/c1-23-18-29(43-32-14-10-26(20-33(32)42-5)11-15-34(41)37-27-8-6-7-9-27)19-24(2)35(23)38-28-12-13-31(30(36)21-28)40-17-16-39(4)25(3)22-40/h10,12-14,18-21,25,27,38H,6-9,11,15-17,22H2,1-5H3,(H,37,41)
InChIKeyDXMPNZOYRIPCMU-UHFFFAOYSA-N
MW588.77 g/mol
LogP7.12
Rot. Bonds10

About N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide

N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide (PubChem CID 91034720) has the molecular formula C35H45FN4O3 and a molecular weight of 588.77 g/mol. Its IUPAC name is N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide
PubChem CID91034720
Molecular FormulaC35H45FN4O3
Molecular Weight588.77 g/mol
Exact Mass588.35
IUPAC NameN-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide
SMILESCOc1cc(CCC(=O)NC2CCCC2)ccc1Oc1cc(C)c(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)c(C)c1
InChIInChI=1S/C35H45FN4O3/c1-23-18-29(43-32-14-10-26(20-33(32)42-5)11-15-34(41)37-27-8-6-7-9-27)19-24(2)35(23)38-28-12-13-31(30(36)21-28)40-17-16-39(4)25(3)22-40/h10,12-14,18-21,25,27,38H,6-9,11,15-17,22H2,1-5H3,(H,37,41)
InChIKeyDXMPNZOYRIPCMU-UHFFFAOYSA-N
XLogP7.12
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidine-5-carboxamide
CID 69063999
4-[4-[3-[[(2R)-butan-2-yl]amino]-3-oxopropyl]-2-methoxyphenoxy]-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-N-(2,4,6-trifluorophenyl)pyrimidine-5-carboxamide
CID 69062231
N-(2,6-dimethylphenyl)-2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-4-[2-methoxy-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]phenoxy]pyrimidine-5-carboxamide
CID 69067062
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221706
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 52532296
N-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 25447187
(2,4,6-trimethylphenyl) N-[(2,3-dimethoxyphenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 91297768
N-(1-acetylpiperidin-4-yl)-3-(3,4-dimethoxyphenyl)propanamide
CID 51203874
(2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 69063441
3-(3-amino-4-methoxyphenyl)-N-cyclopentylpropanamide
CID 39362398
3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 19004562

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide?
The IUPAC name of N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide (CID 91034720) is N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide is COc1cc(CCC(=O)NC2CCCC2)ccc1Oc1cc(C)c(Nc2ccc(N3CCN(C)C(C)C3)c(F)c2)c(C)c1.
What is the InChIKey of N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide?
The InChIKey is DXMPNZOYRIPCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN4O3/c1-23-18-29(43-32-14-10-26(20-33(32)42-5)11-15-34(41)37-27-8-6-7-9-27)19-24(2)35(23)38-28-12-13-31(30(36)21-28)40-17-16-39(4)25(3)22-40/h10,12-14,18-21,25,27,38H,6-9,11,15-17,22H2,1-5H3,(H,37,41).
What are the key properties of N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide?
N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide has a molecular weight of 588.77 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[4-[4-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]-3,5-dimethylphenoxy]-3-methoxyphenyl]propanamide is sourced from PubChem (CID 91034720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).