N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

C34H30F6N8O3 — CID 58560890

IUPACN-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C34H30F6N8O3/c1-21-2-5-25(45-31(49)22-3-4-23(27(16-22)33(35,36)37)19-47-12-14-50-15-13-47)17-28(21)46-32-41-10-11-48(32)30-18-29(42-20-43-30)44-24-6-8-26(9-7-24)51-34(38,39)40/h2-11,16-18,20H,12-15,19H2,1H3,(H,41,46)(H,45,49)(H,42,43,44)
InChIKeyXDNYMFRPRKDPJD-UHFFFAOYSA-N
MW712.66 g/mol
LogP7.46
Rot. Bonds10

About N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 58560890) has the molecular formula C34H30F6N8O3 and a molecular weight of 712.66 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID58560890
Molecular FormulaC34H30F6N8O3
Molecular Weight712.66 g/mol
Exact Mass712.23
IUPAC NameN-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
InChIInChI=1S/C34H30F6N8O3/c1-21-2-5-25(45-31(49)22-3-4-23(27(16-22)33(35,36)37)19-47-12-14-50-15-13-47)17-28(21)46-32-41-10-11-48(32)30-18-29(42-20-43-30)44-24-6-8-26(9-7-24)51-34(38,39)40/h2-11,16-18,20H,12-15,19H2,1H3,(H,41,46)(H,45,49)(H,42,43,44)
InChIKeyXDNYMFRPRKDPJD-UHFFFAOYSA-N
XLogP7.46
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.66
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide (CID 58560890) is N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1.
What is the InChIKey of N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is XDNYMFRPRKDPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6N8O3/c1-21-2-5-25(45-31(49)22-3-4-23(27(16-22)33(35,36)37)19-47-12-14-50-15-13-47)17-28(21)46-32-41-10-11-48(32)30-18-29(42-20-43-30)44-24-6-8-26(9-7-24)51-34(38,39)40/h2-11,16-18,20H,12-15,19H2,1H3,(H,41,46)(H,45,49)(H,42,43,44).
What are the key properties of N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 712.66 g/mol, XLogP of 7.46, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58560890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).