N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide

C40H42ClF2N3O4 — CID 10212205

IUPACN-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(CC1CCCC(N(C(=O)Cc2ccc(F)cc2)c2cccc(Cl)c2)C1)c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C40H42ClF2N3O4/c41-32-5-2-8-37(26-32)46(39(47)25-29-10-14-33(42)15-11-29)36-7-1-4-30(24-36)28-45(40(48)31-12-16-34(43)17-13-31)35-6-3-9-38(27-35)50-23-20-44-18-21-49-22-19-44/h2-3,5-6,8-17,26-27,30,36H,1,4,7,18-25,28H2
InChIKeyKGVSJNXMFAOEEM-UHFFFAOYSA-N
MW702.24 g/mol
LogP7.81
Rot. Bonds12

About N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide

N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide (PubChem CID 10212205) has the molecular formula C40H42ClF2N3O4 and a molecular weight of 702.24 g/mol. Its IUPAC name is N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
PubChem CID10212205
Molecular FormulaC40H42ClF2N3O4
Molecular Weight702.24 g/mol
Exact Mass701.28
IUPAC NameN-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
SMILESO=C(c1ccc(F)cc1)N(CC1CCCC(N(C(=O)Cc2ccc(F)cc2)c2cccc(Cl)c2)C1)c1cccc(OCCN2CCOCC2)c1
InChIInChI=1S/C40H42ClF2N3O4/c41-32-5-2-8-37(26-32)46(39(47)25-29-10-14-33(42)15-11-29)36-7-1-4-30(24-36)28-45(40(48)31-12-16-34(43)17-13-31)35-6-3-9-38(27-35)50-23-20-44-18-21-49-22-19-44/h2-3,5-6,8-17,26-27,30,36H,1,4,7,18-25,28H2
InChIKeyKGVSJNXMFAOEEM-UHFFFAOYSA-N
XLogP7.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.24
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 10233956
N-[[3-[(3,4-dichlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 10147130
4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]-N-[[3-[pyridin-2-ylmethyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]benzamide
CID 10168903
(2S)-2-[ethyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-N-[3-(2-morpholin-4-ylethoxy)phenyl]-3-phenylpropanamide
CID 59033857
4-fluoro-N-(2-morpholin-4-ylethyl)-N-phenylbenzamide
CID 134025432
3-amino-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119865297
N,N,N'-trimethyl-N'-[3-(2-morpholin-4-ylethoxy)phenyl]butanediamide
CID 23557227
4-[2-[3-[[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenoxy]ethyl]morpholine
CID 133117277
[1-[2-(3-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 134051167
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29138110
N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-4-fluoro-N-(3-methoxyphenyl)benzamide
CID 46054747
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?
The IUPAC name of N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide (CID 10212205) is N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide.
What is the SMILES notation for N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?
The canonical SMILES for N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide is O=C(c1ccc(F)cc1)N(CC1CCCC(N(C(=O)Cc2ccc(F)cc2)c2cccc(Cl)c2)C1)c1cccc(OCCN2CCOCC2)c1.
What is the InChIKey of N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?
The InChIKey is KGVSJNXMFAOEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClF2N3O4/c41-32-5-2-8-37(26-32)46(39(47)25-29-10-14-33(42)15-11-29)36-7-1-4-30(24-36)28-45(40(48)31-12-16-34(43)17-13-31)35-6-3-9-38(27-35)50-23-20-44-18-21-49-22-19-44/h2-3,5-6,8-17,26-27,30,36H,1,4,7,18-25,28H2.
What are the key properties of N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide?
N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide has a molecular weight of 702.24 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-N-[2-(4-fluorophenyl)acetyl]anilino)cyclohexyl]methyl]-4-fluoro-N-[3-(2-morpholin-4-ylethoxy)phenyl]benzamide is sourced from PubChem (CID 10212205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).