N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene

C34H39F4N5O — CID 154684094

IUPACN-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene
SMILESC=CF.CCCC(=O)N(CC12CCC(c3ccc(C(F)(F)F)cn3)(CC1)CC2)c1cccc(Nc2ncc(C3CC3)cn2)c1
InChIInChI=1S/C32H36F3N5O.C2H3F/c1-2-4-28(41)40(26-6-3-5-25(17-26)39-29-37-18-23(19-38-29)22-7-8-22)21-30-11-14-31(15-12-30,16-13-30)27-10-9-24(20-36-27)32(33,34)35;1-2-3/h3,5-6,9-10,17-20,22H,2,4,7-8,11-16,21H2,1H3,(H,37,38,39);2H,1H2
InChIKeyCGIUTHFDWFEMSI-UHFFFAOYSA-N
MW609.71 g/mol
LogP9.04
Rot. Bonds9

About N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene

N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene (PubChem CID 154684094) has the molecular formula C34H39F4N5O and a molecular weight of 609.71 g/mol. Its IUPAC name is N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene.

Molecular Properties

Compound NameN-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene
PubChem CID154684094
Molecular FormulaC34H39F4N5O
Molecular Weight609.71 g/mol
Exact Mass609.31
IUPAC NameN-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene
SMILESC=CF.CCCC(=O)N(CC12CCC(c3ccc(C(F)(F)F)cn3)(CC1)CC2)c1cccc(Nc2ncc(C3CC3)cn2)c1
InChIInChI=1S/C32H36F3N5O.C2H3F/c1-2-4-28(41)40(26-6-3-5-25(17-26)39-29-37-18-23(19-38-29)22-7-8-22)21-30-11-14-31(15-12-30,16-13-30)27-10-9-24(20-36-27)32(33,34)35;1-2-3/h3,5-6,9-10,17-20,22H,2,4,7-8,11-16,21H2,1H3,(H,37,38,39);2H,1H2
InChIKeyCGIUTHFDWFEMSI-UHFFFAOYSA-N
XLogP9.04
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide
CID 155064172
N-(3-bromophenyl)-N-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]butanamide;fluoroethene
CID 154682836
N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
CID 154683010
N-(3-chlorophenyl)-5-cyclopropylpyrimidin-2-amine
CID 126516203
3-[[2-[3-[(2-ethoxy-2-oxoethyl)-hydroxyamino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenolate
CID 163459910
N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide
CID 171474481
3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
CID 69353361
N-cycloheptyl-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109263138
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474136
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
CID 151568940
N-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109266873

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene?
The IUPAC name of N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene (CID 154684094) is N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene.
What is the SMILES notation for N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene?
The canonical SMILES for N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene is C=CF.CCCC(=O)N(CC12CCC(c3ccc(C(F)(F)F)cn3)(CC1)CC2)c1cccc(Nc2ncc(C3CC3)cn2)c1.
What is the InChIKey of N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene?
The InChIKey is CGIUTHFDWFEMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O.C2H3F/c1-2-4-28(41)40(26-6-3-5-25(17-26)39-29-37-18-23(19-38-29)22-7-8-22)21-30-11-14-31(15-12-30,16-13-30)27-10-9-24(20-36-27)32(33,34)35;1-2-3/h3,5-6,9-10,17-20,22H,2,4,7-8,11-16,21H2,1H3,(H,37,38,39);2H,1H2.
What are the key properties of N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene?
N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene has a molecular weight of 609.71 g/mol, XLogP of 9.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene is sourced from PubChem (CID 154684094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).