N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide

C21H15ClF6N4O — CID 51036597

IUPACN-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H15ClF6N4O/c22-15-8-13(6-7-14(15)20(23,24)25)16-9-18(31-11-30-16)29-10-17(12-4-2-1-3-5-12)32-19(33)21(26,27)28/h1-9,11,17H,10H2,(H,32,33)(H,29,30,31)/t17-/m0/s1
InChIKeyJUWYYOSZVNHZHN-KRWDZBQOSA-N
MW488.82 g/mol
LogP5.65
Rot. Bonds6

About N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide

N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide (PubChem CID 51036597) has the molecular formula C21H15ClF6N4O and a molecular weight of 488.82 g/mol. Its IUPAC name is N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide
PubChem CID51036597
Molecular FormulaC21H15ClF6N4O
Molecular Weight488.82 g/mol
Exact Mass488.08
IUPAC NameN-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H15ClF6N4O/c22-15-8-13(6-7-14(15)20(23,24)25)16-9-18(31-11-30-16)29-10-17(12-4-2-1-3-5-12)32-19(33)21(26,27)28/h1-9,11,17H,10H2,(H,32,33)(H,29,30,31)/t17-/m0/s1
InChIKeyJUWYYOSZVNHZHN-KRWDZBQOSA-N
XLogP5.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.82
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 15941393
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea
CID 15941394
(3R,4S)-1-(6-(2-chlorophenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44433216
(3R,4S)-1-(6-(3-chlorophenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 44433221
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)acetamide
CID 44576716
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]urea
CID 155535068
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369671
US9815796, Example 110
CID 139268041
US9815796, Example 568
CID 139268491
US11236068, Example 25
CID 146624921
N-(2-chlorobenzyl)-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine
CID 1478458
N-[2-[[6-(2-chlorophenyl)quinazolin-4-yl]amino]ethyl]acetamide
CID 3232971

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide (CID 51036597) is N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide is O=C(N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide?
The InChIKey is JUWYYOSZVNHZHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H15ClF6N4O/c22-15-8-13(6-7-14(15)20(23,24)25)16-9-18(31-11-30-16)29-10-17(12-4-2-1-3-5-12)32-19(33)21(26,27)28/h1-9,11,17H,10H2,(H,32,33)(H,29,30,31)/t17-/m0/s1.
What are the key properties of N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide?
N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 488.82 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 51036597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).