(2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine

C17H19ClF4N4O2S — CID 130308328

IUPAC(2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)[C@H](CNc1ccc(F)c(S(C)(=O)=O)c1)Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C17H19ClF4N4O2S/c1-9(2)13(25-16-24-7-11(15(18)26-16)17(20,21)22)8-23-10-4-5-12(19)14(6-10)29(3,27)28/h4-7,9,13,23H,8H2,1-3H3,(H,24,25,26)/t13-/m0/s1
InChIKeyPNFNVZFGRZCZQR-ZDUSSCGKSA-N
MW454.88 g/mol
LogP4.24
Rot. Bonds7

About (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine

(2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine (PubChem CID 130308328) has the molecular formula C17H19ClF4N4O2S and a molecular weight of 454.88 g/mol. Its IUPAC name is (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine
PubChem CID130308328
Molecular FormulaC17H19ClF4N4O2S
Molecular Weight454.88 g/mol
Exact Mass454.09
IUPAC Name(2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)[C@H](CNc1ccc(F)c(S(C)(=O)=O)c1)Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C17H19ClF4N4O2S/c1-9(2)13(25-16-24-7-11(15(18)26-16)17(20,21)22)8-23-10-4-5-12(19)14(6-10)29(3,27)28/h4-7,9,13,23H,8H2,1-3H3,(H,24,25,26)/t13-/m0/s1
InChIKeyPNFNVZFGRZCZQR-ZDUSSCGKSA-N
XLogP4.24
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine (CID 130308328) is (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine is CC(C)[C@H](CNc1ccc(F)c(S(C)(=O)=O)c1)Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine?
The InChIKey is PNFNVZFGRZCZQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClF4N4O2S/c1-9(2)13(25-16-24-7-11(15(18)26-16)17(20,21)22)8-23-10-4-5-12(19)14(6-10)29(3,27)28/h4-7,9,13,23H,8H2,1-3H3,(H,24,25,26)/t13-/m0/s1.
What are the key properties of (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine?
(2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine has a molecular weight of 454.88 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-N-(4-fluoro-3-methylsulfonylphenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 130308328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).