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

C20H15ClF6N4 — CID 51036601

IUPAC(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15ClF6N4/c21-15-7-12(3-6-14(15)20(25,26)27)17-8-18(31-10-30-17)29-9-16(28)11-1-4-13(5-2-11)19(22,23)24/h1-8,10,16H,9,28H2,(H,29,30,31)/t16-/m0/s1
InChIKeyHHQBHHNENONVAF-INIZCTEOSA-N
MW460.81 g/mol
LogP5.95
Rot. Bonds5

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

(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 51036601) has the molecular formula C20H15ClF6N4 and a molecular weight of 460.81 g/mol. Its IUPAC name is (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID51036601
Molecular FormulaC20H15ClF6N4
Molecular Weight460.81 g/mol
Exact Mass460.09
IUPAC Name(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15ClF6N4/c21-15-7-12(3-6-14(15)20(25,26)27)17-8-18(31-10-30-17)29-9-16(28)11-1-4-13(5-2-11)19(22,23)24/h1-8,10,16H,9,28H2,(H,29,30,31)/t16-/m0/s1
InChIKeyHHQBHHNENONVAF-INIZCTEOSA-N
XLogP5.95
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.81
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 51036601) is (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is HHQBHHNENONVAF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15ClF6N4/c21-15-7-12(3-6-14(15)20(25,26)27)17-8-18(31-10-30-17)29-9-16(28)11-1-4-13(5-2-11)19(22,23)24/h1-8,10,16H,9,28H2,(H,29,30,31)/t16-/m0/s1.
What are the key properties of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine?
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 460.81 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 51036601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).