N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine

C23H18ClF3N4S — CID 75602508

IUPACN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H18ClF3N4S/c24-18-10-16(7-8-17(18)23(25,26)27)20-11-22(31-13-30-20)29-12-19(28)14-3-5-15(6-4-14)21-2-1-9-32-21/h1-11,13,19H,12,28H2,(H,29,30,31)
InChIKeyNQCWLRKXSJEAEG-UHFFFAOYSA-N
MW474.94 g/mol
LogP6.66
Rot. Bonds6

About N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine

N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine (PubChem CID 75602508) has the molecular formula C23H18ClF3N4S and a molecular weight of 474.94 g/mol. Its IUPAC name is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
PubChem CID75602508
Molecular FormulaC23H18ClF3N4S
Molecular Weight474.94 g/mol
Exact Mass474.09
IUPAC NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C23H18ClF3N4S/c24-18-10-16(7-8-17(18)23(25,26)27)20-11-22(31-13-30-20)29-12-19(28)14-3-5-15(6-4-14)21-2-1-9-32-21/h1-11,13,19H,12,28H2,(H,29,30,31)
InChIKeyNQCWLRKXSJEAEG-UHFFFAOYSA-N
XLogP6.66
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
CID 67957483
(1S)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
CID 51038078
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine
CID 51037025
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(2,6-difluorophenyl)ethane-1,2-diamine
CID 51038751
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 75602509
(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 51038304
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 75603508
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 75603511
N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
CID 140584023
[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87647770
2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid
CID 87647769

Frequently Asked Questions

What is the IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine?
The IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine (CID 75602508) is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine is NC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(-c2cccs2)cc1.
What is the InChIKey of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine?
The InChIKey is NQCWLRKXSJEAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4S/c24-18-10-16(7-8-17(18)23(25,26)27)20-11-22(31-13-30-20)29-12-19(28)14-3-5-15(6-4-14)21-2-1-9-32-21/h1-11,13,19H,12,28H2,(H,29,30,31).
What are the key properties of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine?
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine has a molecular weight of 474.94 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 75602508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).