N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide

C25H26F2N4O2 — CID 159621061

IUPACN-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1C(=O)CC1(C(=O)NCc2ccc(Nc3ccccc3C(C)(F)F)cc2)CC1
InChIInChI=1S/C25H26F2N4O2/c1-24(26,27)19-5-3-4-6-20(19)30-18-9-7-17(8-10-18)16-29-23(33)25(11-12-25)15-21(32)22-28-13-14-31(22)2/h3-10,13-14,30H,11-12,15-16H2,1-2H3,(H,29,33)
InChIKeySMVQEOVXSFUDCE-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.94
Rot. Bonds9

About N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide

N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 159621061) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide
PubChem CID159621061
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC NameN-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide
SMILESCn1ccnc1C(=O)CC1(C(=O)NCc2ccc(Nc3ccccc3C(C)(F)F)cc2)CC1
InChIInChI=1S/C25H26F2N4O2/c1-24(26,27)19-5-3-4-6-20(19)30-18-9-7-17(8-10-18)16-29-23(33)25(11-12-25)15-21(32)22-28-13-14-31(22)2/h3-10,13-14,30H,11-12,15-16H2,1-2H3,(H,29,33)
InChIKeySMVQEOVXSFUDCE-UHFFFAOYSA-N
XLogP4.94
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide (CID 159621061) is N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide is Cn1ccnc1C(=O)CC1(C(=O)NCc2ccc(Nc3ccccc3C(C)(F)F)cc2)CC1.
What is the InChIKey of N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide?
The InChIKey is SMVQEOVXSFUDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-24(26,27)19-5-3-4-6-20(19)30-18-9-7-17(8-10-18)16-29-23(33)25(11-12-25)15-21(32)22-28-13-14-31(22)2/h3-10,13-14,30H,11-12,15-16H2,1-2H3,(H,29,33).
What are the key properties of N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide?
N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1,1-difluoroethyl)anilino]phenyl]methyl]-1-[2-(1-methylimidazol-2-yl)-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159621061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).