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

C20H15ClF6N4O — CID 75602509

IUPACN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15ClF6N4O/c21-15-7-12(4-5-14(15)19(22,23)24)17-8-18(31-10-30-17)29-9-16(28)11-2-1-3-13(6-11)32-20(25,26)27/h1-8,10,16H,9,28H2,(H,29,30,31)
InChIKeyAHNIXSXWGAIODX-UHFFFAOYSA-N
MW476.81 g/mol
LogP5.83
Rot. Bonds6

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

N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 75602509) has the molecular formula C20H15ClF6N4O and a molecular weight of 476.81 g/mol. Its IUPAC name is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID75602509
Molecular FormulaC20H15ClF6N4O
Molecular Weight476.81 g/mol
Exact Mass476.08
IUPAC NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15ClF6N4O/c21-15-7-12(4-5-14(15)19(22,23)24)17-8-18(31-10-30-17)29-9-16(28)11-2-1-3-13(6-11)32-20(25,26)27/h1-8,10,16H,9,28H2,(H,29,30,31)
InChIKeyAHNIXSXWGAIODX-UHFFFAOYSA-N
XLogP5.83
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.81
LogP ≤ 55.83
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-(3,4-difluorophenyl)ethane-1,2-diamine
CID 51037025
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride
CID 140584015
(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-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
CID 75602508
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
(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
[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87647770
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 75603511
(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 51038304
N'-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine;hydrochloride
CID 140584023

Frequently Asked Questions

What is the IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 75602509) is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is NC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is AHNIXSXWGAIODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF6N4O/c21-15-7-12(4-5-14(15)19(22,23)24)17-8-18(31-10-30-17)29-9-16(28)11-2-1-3-13(6-11)32-20(25,26)27/h1-8,10,16H,9,28H2,(H,29,30,31).
What are the key properties of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 476.81 g/mol, XLogP of 5.83, 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-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 75602509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).