N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide

C23H21FN4O2 — CID 158746180

IUPACN-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
SMILESO=C(CC1(C(=O)NCc2ccc(Nc3ccc(F)cc3)cc2)CC1)c1cncnc1
InChIInChI=1S/C23H21FN4O2/c24-18-3-7-20(8-4-18)28-19-5-1-16(2-6-19)12-27-22(30)23(9-10-23)11-21(29)17-13-25-15-26-14-17/h1-8,13-15,28H,9-12H2,(H,27,30)
InChIKeyIMXKFLSBKJPNKO-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.03
Rot. Bonds8

About N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide

N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide (PubChem CID 158746180) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
PubChem CID158746180
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC NameN-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
SMILESO=C(CC1(C(=O)NCc2ccc(Nc3ccc(F)cc3)cc2)CC1)c1cncnc1
InChIInChI=1S/C23H21FN4O2/c24-18-3-7-20(8-4-18)28-19-5-1-16(2-6-19)12-27-22(30)23(9-10-23)11-21(29)17-13-25-15-26-14-17/h1-8,13-15,28H,9-12H2,(H,27,30)
InChIKeyIMXKFLSBKJPNKO-UHFFFAOYSA-N
XLogP4.03
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-cyano-5-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 149308940
N-[1-[[4-(4-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496435
N-[[4-(2-chloro-3-methoxyphenoxy)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 58487799
N-[[5-[2-(1,1-difluoroethyl)-6-methylanilino]-2-pyridinyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide
CID 149128315
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
(3S)-3-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methyl]oxolane-3-carboxamide
CID 159702603
1-[2-(5-chloro-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 153025765
N-[1-[[4-(2-cyano-6-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide;methane
CID 159730434
N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]-1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 159191125
1-[2-[2-(ethylamino)pyrimidin-5-yl]-2-oxoethyl]-N-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 162213924
5-(3-cyanoanilino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109233652
1-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-N-[[5-[4-methyl-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 160983450

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide (CID 158746180) is N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide is O=C(CC1(C(=O)NCc2ccc(Nc3ccc(F)cc3)cc2)CC1)c1cncnc1.
What is the InChIKey of N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
The InChIKey is IMXKFLSBKJPNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-18-3-7-20(8-4-18)28-19-5-1-16(2-6-19)12-27-22(30)23(9-10-23)11-21(29)17-13-25-15-26-14-17/h1-8,13-15,28H,9-12H2,(H,27,30).
What are the key properties of N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide?
N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluoroanilino)phenyl]methyl]-1-(2-oxo-2-pyrimidin-5-ylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 158746180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).