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

C19H14ClF5N4 — CID 51037025

IUPAC(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14ClF5N4/c20-13-5-11(1-3-12(13)19(23,24)25)17-7-18(29-9-28-17)27-8-16(26)10-2-4-14(21)15(22)6-10/h1-7,9,16H,8,26H2,(H,27,28,29)/t16-/m0/s1
InChIKeyWKWUCPXAFUCNHR-INIZCTEOSA-N
MW428.79 g/mol
LogP5.21
Rot. Bonds5

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

(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine (PubChem CID 51037025) has the molecular formula C19H14ClF5N4 and a molecular weight of 428.79 g/mol. Its IUPAC name is (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine
PubChem CID51037025
Molecular FormulaC19H14ClF5N4
Molecular Weight428.79 g/mol
Exact Mass428.08
IUPAC Name(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine
SMILESN[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14ClF5N4/c20-13-5-11(1-3-12(13)19(23,24)25)17-7-18(29-9-28-17)27-8-16(26)10-2-4-14(21)15(22)6-10/h1-7,9,16H,8,26H2,(H,27,28,29)/t16-/m0/s1
InChIKeyWKWUCPXAFUCNHR-INIZCTEOSA-N
XLogP5.21
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 55.21
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-(3,4-difluorophenyl)ethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine (CID 51037025) is (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine is N[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(F)c(F)c1.
What is the InChIKey of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine?
The InChIKey is WKWUCPXAFUCNHR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14ClF5N4/c20-13-5-11(1-3-12(13)19(23,24)25)17-7-18(29-9-28-17)27-8-16(26)10-2-4-14(21)15(22)6-10/h1-7,9,16H,8,26H2,(H,27,28,29)/t16-/m0/s1.
What are the key properties of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine?
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine has a molecular weight of 428.79 g/mol, XLogP of 5.21, 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-(3,4-difluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 51037025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).