(3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one

C24H27ClF4N6O2 — CID 147491471

IUPAC(3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
SMILESCCC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H27ClF4N6O2/c1-2-19(36)16-5-7-34(22-20(26)21(30)31-12-32-22)11-18(16)35-6-3-4-17(23(35)37)33-15-9-13(24(27,28)29)8-14(25)10-15/h8-10,12,16-18,33H,2-7,11H2,1H3,(H2,30,31,32)/t16-,17+,18-/m0/s1
InChIKeyFFPKRISKONAMHA-KSZLIROESA-N
MW542.97 g/mol
LogP4.15
Rot. Bonds6

About (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one

(3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one (PubChem CID 147491471) has the molecular formula C24H27ClF4N6O2 and a molecular weight of 542.97 g/mol. Its IUPAC name is (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
PubChem CID147491471
Molecular FormulaC24H27ClF4N6O2
Molecular Weight542.97 g/mol
Exact Mass542.18
IUPAC Name(3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one
SMILESCCC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H27ClF4N6O2/c1-2-19(36)16-5-7-34(22-20(26)21(30)31-12-32-22)11-18(16)35-6-3-4-17(23(35)37)33-15-9-13(24(27,28)29)8-14(25)10-15/h8-10,12,16-18,33H,2-7,11H2,1H3,(H2,30,31,32)/t16-,17+,18-/m0/s1
InChIKeyFFPKRISKONAMHA-KSZLIROESA-N
XLogP4.15
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.97
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The IUPAC name of (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one (CID 147491471) is (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one.
What is the SMILES notation for (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The canonical SMILES for (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one is CCC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
The InChIKey is FFPKRISKONAMHA-KSZLIROESA-N. The full InChI is InChI=1S/C24H27ClF4N6O2/c1-2-19(36)16-5-7-34(22-20(26)21(30)31-12-32-22)11-18(16)35-6-3-4-17(23(35)37)33-15-9-13(24(27,28)29)8-14(25)10-15/h8-10,12,16-18,33H,2-7,11H2,1H3,(H2,30,31,32)/t16-,17+,18-/m0/s1.
What are the key properties of (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one?
(3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one has a molecular weight of 542.97 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R,4S)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-propanoylpiperidin-3-yl]-3-[3-chloro-5-(trifluoromethyl)anilino]piperidin-2-one is sourced from PubChem (CID 147491471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).