N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C30H28F3N5O2 — CID 127038573

IUPACN-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H28F3N5O2/c1-20-4-5-21(19-38-16-2-3-17-38)18-27(20)36-28(39)23-6-10-24(11-7-23)35-29-34-15-14-26(37-29)22-8-12-25(13-9-22)40-30(31,32)33/h4-15,18H,2-3,16-17,19H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyAQQVVUTXWCTOPY-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.94
Rot. Bonds8

About N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 127038573) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID127038573
Molecular FormulaC30H28F3N5O2
Molecular Weight547.58 g/mol
Exact Mass547.22
IUPAC NameN-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H28F3N5O2/c1-20-4-5-21(19-38-16-2-3-17-38)18-27(20)36-28(39)23-6-10-24(11-7-23)35-29-34-15-14-26(37-29)22-8-12-25(13-9-22)40-30(31,32)33/h4-15,18H,2-3,16-17,19H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyAQQVVUTXWCTOPY-UHFFFAOYSA-N
XLogP6.94
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-(5-hydroxy-2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 141359113
4-[[4-(4-fluorophenyl)-5-methoxypyrimidin-2-yl]amino]-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]benzamide
CID 134541768
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339
N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 18436190
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;phenyl acetate
CID 68906377
methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 10188302
4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 127025205
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(4-methoxy-2-methylphenyl)benzamide
CID 58716815
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide
CID 44816728

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 127038573) is N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is AQQVVUTXWCTOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-20-4-5-21(19-38-16-2-3-17-38)18-27(20)36-28(39)23-6-10-24(11-7-23)35-29-34-15-14-26(37-29)22-8-12-25(13-9-22)40-30(31,32)33/h4-15,18H,2-3,16-17,19H2,1H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 547.58 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127038573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).