4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide

C30H27F4N5O — CID 25127342

IUPAC4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1ccc(CCN2CCCC2)cc1)c1ccc(F)c(Nc2nccc(-c3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C30H27F4N5O/c31-25-11-8-22(28(40)36-24-9-6-20(7-10-24)13-17-39-15-1-2-16-39)19-27(25)38-29-35-14-12-26(37-29)21-4-3-5-23(18-21)30(32,33)34/h3-12,14,18-19H,1-2,13,15-17H2,(H,36,40)(H,35,37,38)
InChIKeyNTNCCSRUFASNTK-UHFFFAOYSA-N
MW549.57 g/mol
LogP6.94
Rot. Bonds8

About 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide

4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 25127342) has the molecular formula C30H27F4N5O and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID25127342
Molecular FormulaC30H27F4N5O
Molecular Weight549.57 g/mol
Exact Mass549.22
IUPAC Name4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESO=C(Nc1ccc(CCN2CCCC2)cc1)c1ccc(F)c(Nc2nccc(-c3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C30H27F4N5O/c31-25-11-8-22(28(40)36-24-9-6-20(7-10-24)13-17-39-15-1-2-16-39)19-27(25)38-29-35-14-12-26(37-29)21-4-3-5-23(18-21)30(32,33)34/h3-12,14,18-19H,1-2,13,15-17H2,(H,36,40)(H,35,37,38)
InChIKeyNTNCCSRUFASNTK-UHFFFAOYSA-N
XLogP6.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-ethylpyrimidin-2-yl)amino]-4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 25127664
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyridine-4-carboxamide;N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]pyridine-3-carboxamide
CID 162093591
3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67477594
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylethyl)benzamide
CID 70967822
3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103263
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590
4-methoxy-3-[[4-(3-methylphenyl)-2-pyridinyl]methyl]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide
CID 159698329
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
3-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103516
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127038573

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide (CID 25127342) is 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide is O=C(Nc1ccc(CCN2CCCC2)cc1)c1ccc(F)c(Nc2nccc(-c3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is NTNCCSRUFASNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O/c31-25-11-8-22(28(40)36-24-9-6-20(7-10-24)13-17-39-15-1-2-16-39)19-27(25)38-29-35-14-12-26(37-29)21-4-3-5-23(18-21)30(32,33)34/h3-12,14,18-19H,1-2,13,15-17H2,(H,36,40)(H,35,37,38).
What are the key properties of 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide?
4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 549.57 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25127342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).