1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C17H18ClF3N6O — CID 118002786

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCNc1nccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C17H18ClF3N6O/c1-22-15-23-6-4-14(26-15)27-7-5-11(9-27)25-16(28)24-10-2-3-13(18)12(8-10)17(19,20)21/h2-4,6,8,11H,5,7,9H2,1H3,(H,22,23,26)(H2,24,25,28)/t11-/m1/s1
InChIKeyAUXBXQOZTPVFRD-LLVKDONJSA-N
MW414.82 g/mol
LogP3.59
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 118002786) has the molecular formula C17H18ClF3N6O and a molecular weight of 414.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID118002786
Molecular FormulaC17H18ClF3N6O
Molecular Weight414.82 g/mol
Exact Mass414.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCNc1nccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C17H18ClF3N6O/c1-22-15-23-6-4-14(26-15)27-7-5-11(9-27)25-16(28)24-10-2-3-13(18)12(8-10)17(19,20)21/h2-4,6,8,11H,5,7,9H2,1H3,(H,22,23,26)(H2,24,25,28)/t11-/m1/s1
InChIKeyAUXBXQOZTPVFRD-LLVKDONJSA-N
XLogP3.59
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 118002787
1-(1,3-benzodioxol-5-yl)-3-[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 44525933
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1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
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CID 39899500
1-(4-chlorophenyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621421
4-[3-(dimethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 80827872
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CID 99874842
1-(2-chlorophenyl)-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166333683
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]urea
CID 123268230
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
1-(3-chlorophenyl)-3-[1-[6-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 118002786) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is CNc1nccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is AUXBXQOZTPVFRD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18ClF3N6O/c1-22-15-23-6-4-14(26-15)27-7-5-11(9-27)25-16(28)24-10-2-3-13(18)12(8-10)17(19,20)21/h2-4,6,8,11H,5,7,9H2,1H3,(H,22,23,26)(H2,24,25,28)/t11-/m1/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 414.82 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3R)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 118002786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).