N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine

C20H14ClF7N4 — CID 75603511

IUPACN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H14ClF7N4/c21-14-5-10(1-3-13(14)20(26,27)28)17-7-18(32-9-31-17)30-8-16(29)12-6-11(19(23,24)25)2-4-15(12)22/h1-7,9,16H,8,29H2,(H,30,31,32)
InChIKeyQWOYEBQDXCMVLW-UHFFFAOYSA-N
MW478.80 g/mol
LogP6.09
Rot. Bonds5

About N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine

N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 75603511) has the molecular formula C20H14ClF7N4 and a molecular weight of 478.80 g/mol. Its IUPAC name is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID75603511
Molecular FormulaC20H14ClF7N4
Molecular Weight478.80 g/mol
Exact Mass478.08
IUPAC NameN'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H14ClF7N4/c21-14-5-10(1-3-13(14)20(26,27)28)17-7-18(32-9-31-17)30-8-16(29)12-6-11(19(23,24)25)2-4-15(12)22/h1-7,9,16H,8,29H2,(H,30,31,32)
InChIKeyQWOYEBQDXCMVLW-UHFFFAOYSA-N
XLogP6.09
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.80
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(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
(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
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-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
CID 75602508
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 75602509
[1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 87648588
(1S)-1-(1-benzothiophen-2-yl)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 51038304
[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-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 75603511) is N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine is NC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is QWOYEBQDXCMVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF7N4/c21-14-5-10(1-3-13(14)20(26,27)28)17-7-18(32-9-31-17)30-8-16(29)12-6-11(19(23,24)25)2-4-15(12)22/h1-7,9,16H,8,29H2,(H,30,31,32).
What are the key properties of N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 478.80 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 75603511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).