N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C23H22Cl2F3N5O2 — CID 67975149

IUPACN-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Nc2nc3cc(N4CCOCC4)c(Cl)cc3[nH]2)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H22Cl2F3N5O2/c24-14-2-1-13(12-29-20(34)22(3-4-22)23(26,27)28)9-16(14)30-21-31-17-10-15(25)19(11-18(17)32-21)33-5-7-35-8-6-33/h1-2,9-11H,3-8,12H2,(H,29,34)(H2,30,31,32)
InChIKeyZCJRQKBIMFODFJ-UHFFFAOYSA-N
MW528.36 g/mol
LogP5.41
Rot. Bonds6

About N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 67975149) has the molecular formula C23H22Cl2F3N5O2 and a molecular weight of 528.36 g/mol. Its IUPAC name is N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID67975149
Molecular FormulaC23H22Cl2F3N5O2
Molecular Weight528.36 g/mol
Exact Mass527.11
IUPAC NameN-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Nc2nc3cc(N4CCOCC4)c(Cl)cc3[nH]2)c1)C1(C(F)(F)F)CC1
InChIInChI=1S/C23H22Cl2F3N5O2/c24-14-2-1-13(12-29-20(34)22(3-4-22)23(26,27)28)9-16(14)30-21-31-17-10-15(25)19(11-18(17)32-21)33-5-7-35-8-6-33/h1-2,9-11H,3-8,12H2,(H,29,34)(H2,30,31,32)
InChIKeyZCJRQKBIMFODFJ-UHFFFAOYSA-N
XLogP5.41
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 67975149) is N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(NCc1ccc(Cl)c(Nc2nc3cc(N4CCOCC4)c(Cl)cc3[nH]2)c1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is ZCJRQKBIMFODFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N5O2/c24-14-2-1-13(12-29-20(34)22(3-4-22)23(26,27)28)9-16(14)30-21-31-17-10-15(25)19(11-18(17)32-21)33-5-7-35-8-6-33/h1-2,9-11H,3-8,12H2,(H,29,34)(H2,30,31,32).
What are the key properties of N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 528.36 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 67975149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).